2,5-di(carbazol-9-yl)-3-[8-[12-[2,5-di(carbazol-9-yl)-3,6-dicyano-4-(2-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]-2-(2-naphthalen-1-ylphenyl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-2-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl]-6-[3-ethenyl-2-(3-methyl-1-benzothiophen-2-yl)-4-(2-phenylphenyl)indol-1-yl]benzene-1,4-dicarbonitrile

C193H108N12S4 — CID 167282838

IUPAC2,5-di(carbazol-9-yl)-3-[8-[12-[2,5-di(carbazol-9-yl)-3,6-dicyano-4-(2-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]-2-(2-naphthalen-1-ylphenyl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-2-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl]-6-[3-ethenyl-2-(3-methyl-1-benzothiophen-2-yl)-4-(2-phenylphenyl)indol-1-yl]benzene-1,4-dicarbonitrile
SMILESC=Cc1c(-c2sc3ccccc3c2C)n(-c2c(C#N)c(-n3c4ccccc4c4ccccc43)c(-n3c4cc(-c5cccc6ccc7ccccc7c56)ccc4c4ccc5c6cc(-c7ccc8sc9c(ccc%10c%11ccc(-c%12ccccc%12-c%12cccc%13ccccc%12%13)cc%11n(-c%11c(C#N)c(-n%12c%13ccccc%13c%13ccccc%13%12)c(-n%12c%13cc(-c%14cccc%15ccc%16ccccc%16c%14%15)ccc%13c%13ccc%14c%15ccccc%15sc%14c%13%12)c(C#N)c%11-n%11c%12ccccc%12c%12ccccc%12%11)c%109)c8c7)ccc6sc5c43)c(C#N)c2-n2c3ccccc3c3ccccc32)c2cccc(-c3ccccc3-c3ccccc3)c12
InChIInChI=1S/C193H108N12S4/c1-3-122-177-146(133-56-16-13-51-125(133)111-41-5-4-6-42-111)69-40-78-167(177)202(186(122)190-110(2)123-49-25-35-79-171(123)206-190)182-155(106-194)179(199-161-72-29-19-59-136(161)137-60-20-30-73-162(137)199)183(156(107-195)178(182)198-159-70-27-17-57-134(159)135-58-18-28-71-160(135)198)205-170-105-121(130-67-39-48-116-84-82-114-45-9-12-54-128(114)176(116)130)87-92-144(170)149-95-98-152-154-102-118(89-100-174(154)209-193(152)189(149)205)117-88-99-173-153(101-117)151-97-94-148-142-90-85-119(126-52-14-15-55-131(126)132-68-37-46-112-43-7-10-50-124(112)132)103-168(142)203(188(148)192(151)208-173)184-157(108-196)181(201-165-76-33-23-63-140(165)141-64-24-34-77-166(141)201)185(158(109-197)180(184)200-163-74-31-21-61-138(163)139-62-22-32-75-164(139)200)204-169-104-120(129-66-38-47-115-83-81-113-44-8-11-53-127(113)175(115)129)86-91-143(169)147-93-96-150-145-65-26-36-80-172(145)207-191(150)187(147)204/h3-105H,1H2,2H3
InChIKeyPYDUHTWONBZDFC-UHFFFAOYSA-N
MW2723.34 g/mol
LogP53.17
Rot. Bonds17

About 2,5-di(carbazol-9-yl)-3-[8-[12-[2,5-di(carbazol-9-yl)-3,6-dicyano-4-(2-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]-2-(2-naphthalen-1-ylphenyl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-2-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl]-6-[3-ethenyl-2-(3-methyl-1-benzothiophen-2-yl)-4-(2-phenylphenyl)indol-1-yl]benzene-1,4-dicarbonitrile

2,5-di(carbazol-9-yl)-3-[8-[12-[2,5-di(carbazol-9-yl)-3,6-dicyano-4-(2-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]-2-(2-naphthalen-1-ylphenyl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-2-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl]-6-[3-ethenyl-2-(3-methyl-1-benzothiophen-2-yl)-4-(2-phenylphenyl)indol-1-yl]benzene-1,4-dicarbonitrile (PubChem CID 167282838) has the molecular formula C193H108N12S4 and a molecular weight of 2723.34 g/mol. Its IUPAC name is 2,5-di(carbazol-9-yl)-3-[8-[12-[2,5-di(carbazol-9-yl)-3,6-dicyano-4-(2-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]-2-(2-naphthalen-1-ylphenyl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-2-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl]-6-[3-ethenyl-2-(3-methyl-1-benzothiophen-2-yl)-4-(2-phenylphenyl)indol-1-yl]benzene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2,5-di(carbazol-9-yl)-3-[8-[12-[2,5-di(carbazol-9-yl)-3,6-dicyano-4-(2-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]-2-(2-naphthalen-1-ylphenyl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-2-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl]-6-[3-ethenyl-2-(3-methyl-1-benzothiophen-2-yl)-4-(2-phenylphenyl)indol-1-yl]benzene-1,4-dicarbonitrile
PubChem CID167282838
Molecular FormulaC193H108N12S4
Molecular Weight2723.34 g/mol
Exact Mass2720.77
IUPAC Name2,5-di(carbazol-9-yl)-3-[8-[12-[2,5-di(carbazol-9-yl)-3,6-dicyano-4-(2-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]-2-(2-naphthalen-1-ylphenyl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-2-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl]-6-[3-ethenyl-2-(3-methyl-1-benzothiophen-2-yl)-4-(2-phenylphenyl)indol-1-yl]benzene-1,4-dicarbonitrile
SMILESC=Cc1c(-c2sc3ccccc3c2C)n(-c2c(C#N)c(-n3c4ccccc4c4ccccc43)c(-n3c4cc(-c5cccc6ccc7ccccc7c56)ccc4c4ccc5c6cc(-c7ccc8sc9c(ccc%10c%11ccc(-c%12ccccc%12-c%12cccc%13ccccc%12%13)cc%11n(-c%11c(C#N)c(-n%12c%13ccccc%13c%13ccccc%13%12)c(-n%12c%13cc(-c%14cccc%15ccc%16ccccc%16c%14%15)ccc%13c%13ccc%14c%15ccccc%15sc%14c%13%12)c(C#N)c%11-n%11c%12ccccc%12c%12ccccc%12%11)c%109)c8c7)ccc6sc5c43)c(C#N)c2-n2c3ccccc3c3ccccc32)c2cccc(-c3ccccc3-c3ccccc3)c12
InChIInChI=1S/C193H108N12S4/c1-3-122-177-146(133-56-16-13-51-125(133)111-41-5-4-6-42-111)69-40-78-167(177)202(186(122)190-110(2)123-49-25-35-79-171(123)206-190)182-155(106-194)179(199-161-72-29-19-59-136(161)137-60-20-30-73-162(137)199)183(156(107-195)178(182)198-159-70-27-17-57-134(159)135-58-18-28-71-160(135)198)205-170-105-121(130-67-39-48-116-84-82-114-45-9-12-54-128(114)176(116)130)87-92-144(170)149-95-98-152-154-102-118(89-100-174(154)209-193(152)189(149)205)117-88-99-173-153(101-117)151-97-94-148-142-90-85-119(126-52-14-15-55-131(126)132-68-37-46-112-43-7-10-50-124(112)132)103-168(142)203(188(148)192(151)208-173)184-157(108-196)181(201-165-76-33-23-63-140(165)141-64-24-34-77-166(141)201)185(158(109-197)180(184)200-163-74-31-21-61-138(163)139-62-22-32-75-164(139)200)204-169-104-120(129-66-38-47-115-83-81-113-44-8-11-53-127(113)175(115)129)86-91-143(169)147-93-96-150-145-65-26-36-80-172(145)207-191(150)187(147)204/h3-105H,1H2,2H3
InChIKeyPYDUHTWONBZDFC-UHFFFAOYSA-N
XLogP53.17
TPSA134.60 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms209
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002723.34
LogP ≤ 553.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2,5-di(carbazol-9-yl)-3-[8-[12-[2,5-di(carbazol-9-yl)-3,6-dicyano-4-(2-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]-2-(2-naphthalen-1-ylphenyl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-2-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl]-6-[3-ethenyl-2-(3-methyl-1-benzothiophen-2-yl)-4-(2-phenylphenyl)indol-1-yl]benzene-1,4-dicarbonitrile with MolForge

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Related Compounds

2,4,6-tri(carbazol-9-yl)-5-(3-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile
CID 167282558
2,3,5-tri(carbazol-9-yl)-6-[2-(2-naphthalen-1-ylphenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,4-dicarbonitrile
CID 166567200
2,5-di(carbazol-9-yl)-3-(2-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)-6-(2-phenanthren-9-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile
CID 167282553
2,3,5-tri(carbazol-9-yl)-6-(3-naphthalen-1-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile
CID 166567186
2,3,5-tri(carbazol-9-yl)-6-(2-phenanthren-4-yl-[1]benzothiolo[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile
CID 166566845
2,3,5-tri(carbazol-9-yl)-6-[2-(3-phenylnaphthalen-2-yl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,4-dicarbonitrile
CID 166566938
2,4,6-tri(carbazol-9-yl)-5-[3-(2-phenylnaphthalen-1-yl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,3-dicarbonitrile
CID 167282595
2-[3-(2-tert-butylphenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-3,5,6-tri(carbazol-9-yl)benzene-1,4-dicarbonitrile
CID 166566832
2-([1]benzothiolo[2,3-a]carbazol-12-yl)-3,6-diphenyl-5-(1-phenyl-[1]benzothiolo[2,3-b]carbazol-7-yl)benzene-1,4-dicarbonitrile
CID 164819711
4-(2-dibenzofuran-4-ylcarbazol-9-yl)-2,5-diphenyl-6-(7-phenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)benzene-1,3-dicarbonitrile
CID 167220304
2,3,5-tri(carbazol-9-yl)-6-(2-fluoranthen-3-yl-[1]benzothiolo[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile
CID 166567207
2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,6-di(carbazol-9-yl)benzene-1,4-dicarbonitrile;2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-3,6-di(carbazol-9-yl)benzene-1,4-dicarbonitrile;2,5-bis([1]benzothiolo[3,2-b]carbazol-11-yl)-3,6-di(carbazol-9-yl)benzene-1,4-dicarbonitrile
CID 158184322

Frequently Asked Questions

What is the IUPAC name of 2,5-di(carbazol-9-yl)-3-[8-[12-[2,5-di(carbazol-9-yl)-3,6-dicyano-4-(2-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]-2-(2-naphthalen-1-ylphenyl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-2-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl]-6-[3-ethenyl-2-(3-methyl-1-benzothiophen-2-yl)-4-(2-phenylphenyl)indol-1-yl]benzene-1,4-dicarbonitrile?
The IUPAC name of 2,5-di(carbazol-9-yl)-3-[8-[12-[2,5-di(carbazol-9-yl)-3,6-dicyano-4-(2-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]-2-(2-naphthalen-1-ylphenyl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-2-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl]-6-[3-ethenyl-2-(3-methyl-1-benzothiophen-2-yl)-4-(2-phenylphenyl)indol-1-yl]benzene-1,4-dicarbonitrile (CID 167282838) is 2,5-di(carbazol-9-yl)-3-[8-[12-[2,5-di(carbazol-9-yl)-3,6-dicyano-4-(2-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]-2-(2-naphthalen-1-ylphenyl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-2-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl]-6-[3-ethenyl-2-(3-methyl-1-benzothiophen-2-yl)-4-(2-phenylphenyl)indol-1-yl]benzene-1,4-dicarbonitrile.
What is the SMILES notation for 2,5-di(carbazol-9-yl)-3-[8-[12-[2,5-di(carbazol-9-yl)-3,6-dicyano-4-(2-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]-2-(2-naphthalen-1-ylphenyl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-2-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl]-6-[3-ethenyl-2-(3-methyl-1-benzothiophen-2-yl)-4-(2-phenylphenyl)indol-1-yl]benzene-1,4-dicarbonitrile?
The canonical SMILES for 2,5-di(carbazol-9-yl)-3-[8-[12-[2,5-di(carbazol-9-yl)-3,6-dicyano-4-(2-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]-2-(2-naphthalen-1-ylphenyl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-2-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl]-6-[3-ethenyl-2-(3-methyl-1-benzothiophen-2-yl)-4-(2-phenylphenyl)indol-1-yl]benzene-1,4-dicarbonitrile is C=Cc1c(-c2sc3ccccc3c2C)n(-c2c(C#N)c(-n3c4ccccc4c4ccccc43)c(-n3c4cc(-c5cccc6ccc7ccccc7c56)ccc4c4ccc5c6cc(-c7ccc8sc9c(ccc%10c%11ccc(-c%12ccccc%12-c%12cccc%13ccccc%12%13)cc%11n(-c%11c(C#N)c(-n%12c%13ccccc%13c%13ccccc%13%12)c(-n%12c%13cc(-c%14cccc%15ccc%16ccccc%16c%14%15)ccc%13c%13ccc%14c%15ccccc%15sc%14c%13%12)c(C#N)c%11-n%11c%12ccccc%12c%12ccccc%12%11)c%109)c8c7)ccc6sc5c43)c(C#N)c2-n2c3ccccc3c3ccccc32)c2cccc(-c3ccccc3-c3ccccc3)c12.
What is the InChIKey of 2,5-di(carbazol-9-yl)-3-[8-[12-[2,5-di(carbazol-9-yl)-3,6-dicyano-4-(2-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]-2-(2-naphthalen-1-ylphenyl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-2-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl]-6-[3-ethenyl-2-(3-methyl-1-benzothiophen-2-yl)-4-(2-phenylphenyl)indol-1-yl]benzene-1,4-dicarbonitrile?
The InChIKey is PYDUHTWONBZDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C193H108N12S4/c1-3-122-177-146(133-56-16-13-51-125(133)111-41-5-4-6-42-111)69-40-78-167(177)202(186(122)190-110(2)123-49-25-35-79-171(123)206-190)182-155(106-194)179(199-161-72-29-19-59-136(161)137-60-20-30-73-162(137)199)183(156(107-195)178(182)198-159-70-27-17-57-134(159)135-58-18-28-71-160(135)198)205-170-105-121(130-67-39-48-116-84-82-114-45-9-12-54-128(114)176(116)130)87-92-144(170)149-95-98-152-154-102-118(89-100-174(154)209-193(152)189(149)205)117-88-99-173-153(101-117)151-97-94-148-142-90-85-119(126-52-14-15-55-131(126)132-68-37-46-112-43-7-10-50-124(112)132)103-168(142)203(188(148)192(151)208-173)184-157(108-196)181(201-165-76-33-23-63-140(165)141-64-24-34-77-166(141)201)185(158(109-197)180(184)200-163-74-31-21-61-138(163)139-62-22-32-75-164(139)200)204-169-104-120(129-66-38-47-115-83-81-113-44-8-11-53-127(113)175(115)129)86-91-143(169)147-93-96-150-145-65-26-36-80-172(145)207-191(150)187(147)204/h3-105H,1H2,2H3.
What are the key properties of 2,5-di(carbazol-9-yl)-3-[8-[12-[2,5-di(carbazol-9-yl)-3,6-dicyano-4-(2-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]-2-(2-naphthalen-1-ylphenyl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-2-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl]-6-[3-ethenyl-2-(3-methyl-1-benzothiophen-2-yl)-4-(2-phenylphenyl)indol-1-yl]benzene-1,4-dicarbonitrile?
2,5-di(carbazol-9-yl)-3-[8-[12-[2,5-di(carbazol-9-yl)-3,6-dicyano-4-(2-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]-2-(2-naphthalen-1-ylphenyl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-2-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl]-6-[3-ethenyl-2-(3-methyl-1-benzothiophen-2-yl)-4-(2-phenylphenyl)indol-1-yl]benzene-1,4-dicarbonitrile has a molecular weight of 2723.34 g/mol, XLogP of 53.17, 17 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-di(carbazol-9-yl)-3-[8-[12-[2,5-di(carbazol-9-yl)-3,6-dicyano-4-(2-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]-2-(2-naphthalen-1-ylphenyl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-2-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl]-6-[3-ethenyl-2-(3-methyl-1-benzothiophen-2-yl)-4-(2-phenylphenyl)indol-1-yl]benzene-1,4-dicarbonitrile is sourced from PubChem (CID 167282838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).