1-[4-[7-[3-([1]benzothiolo[2,3-b]pyridin-3-yl)phenyl]triphenylen-2-yl]phenyl]-3-(3-carbazol-9-ylcarbazol-9-yl)-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine

C100H58N4S2 — CID 90834396

IUPAC1-[4-[7-[3-([1]benzothiolo[2,3-b]pyridin-3-yl)phenyl]triphenylen-2-yl]phenyl]-3-(3-carbazol-9-ylcarbazol-9-yl)-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine
SMILESc1cc(-c2ccc3sc4c(-c5ccc(-c6ccc7c8ccc(-c9cccc(-c%10cnc%11sc%12ccccc%12c%11c%10)c9)cc8c8ccccc8c7c6)cc5)nc(-n5c6ccccc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)cc4c3c2)cc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1
InChIInChI=1S/C100H58N4S2/c1-2-23-73-71(21-1)72-22-3-4-24-74(72)85-52-66(40-45-77(73)85)61-17-15-18-62(49-61)68-42-48-96-88(54-68)89-57-97(104-93-33-13-9-29-82(93)87-56-70(43-47-94(87)104)103-91-31-11-7-27-80(91)81-28-8-12-32-92(81)103)102-98(99(89)105-96)60-37-35-59(36-38-60)65-39-44-78-79-46-41-67(53-86(79)76-26-6-5-25-75(76)84(78)51-65)63-19-16-20-64(50-63)69-55-90-83-30-10-14-34-95(83)106-100(90)101-58-69/h1-58H
InChIKeyBCJKCOXRZLJEGC-UHFFFAOYSA-N
MW1379.73 g/mol
LogP28.33
Rot. Bonds8

About 1-[4-[7-[3-([1]benzothiolo[2,3-b]pyridin-3-yl)phenyl]triphenylen-2-yl]phenyl]-3-(3-carbazol-9-ylcarbazol-9-yl)-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine

1-[4-[7-[3-([1]benzothiolo[2,3-b]pyridin-3-yl)phenyl]triphenylen-2-yl]phenyl]-3-(3-carbazol-9-ylcarbazol-9-yl)-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine (PubChem CID 90834396) has the molecular formula C100H58N4S2 and a molecular weight of 1379.73 g/mol. Its IUPAC name is 1-[4-[7-[3-([1]benzothiolo[2,3-b]pyridin-3-yl)phenyl]triphenylen-2-yl]phenyl]-3-(3-carbazol-9-ylcarbazol-9-yl)-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

Compound Name1-[4-[7-[3-([1]benzothiolo[2,3-b]pyridin-3-yl)phenyl]triphenylen-2-yl]phenyl]-3-(3-carbazol-9-ylcarbazol-9-yl)-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine
PubChem CID90834396
Molecular FormulaC100H58N4S2
Molecular Weight1379.73 g/mol
Exact Mass1378.41
IUPAC Name1-[4-[7-[3-([1]benzothiolo[2,3-b]pyridin-3-yl)phenyl]triphenylen-2-yl]phenyl]-3-(3-carbazol-9-ylcarbazol-9-yl)-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine
SMILESc1cc(-c2ccc3sc4c(-c5ccc(-c6ccc7c8ccc(-c9cccc(-c%10cnc%11sc%12ccccc%12c%11c%10)c9)cc8c8ccccc8c7c6)cc5)nc(-n5c6ccccc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)cc4c3c2)cc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1
InChIInChI=1S/C100H58N4S2/c1-2-23-73-71(21-1)72-22-3-4-24-74(72)85-52-66(40-45-77(73)85)61-17-15-18-62(49-61)68-42-48-96-88(54-68)89-57-97(104-93-33-13-9-29-82(93)87-56-70(43-47-94(87)104)103-91-31-11-7-27-80(91)81-28-8-12-32-92(81)103)102-98(99(89)105-96)60-37-35-59(36-38-60)65-39-44-78-79-46-41-67(53-86(79)76-26-6-5-25-75(76)84(78)51-65)63-19-16-20-64(50-63)69-55-90-83-30-10-14-34-95(83)106-100(90)101-58-69/h1-58H
InChIKeyBCJKCOXRZLJEGC-UHFFFAOYSA-N
XLogP28.33
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001379.73
LogP ≤ 528.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-[7-[3-([1]benzothiolo[2,3-b]pyridin-3-yl)phenyl]triphenylen-2-yl]phenyl]-3-(3-carbazol-9-ylcarbazol-9-yl)-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine with MolForge

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Related Compounds

N-(2-fluorophenyl)-N-[7-[(E)-2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)ethenyl]dibenzothiophen-2-yl]pyridin-2-amine
CID 90363919
N-(2-fluorophenyl)-N-[7-[2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)ethenyl]dibenzothiophen-2-yl]pyridin-2-amine
CID 123641818
6-[3,6-Bis(2,3,4,5,6-pentafluorophenyl)carbazol-9-yl]-1-[3-(2,3,4,5,6-pentafluorophenyl)-6-(2,3,5,6-tetrafluoro-4-methylphenyl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine
CID 129302953
1,6-Bis[3,6-bis(2,3,4,5,6-pentafluorophenyl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine
CID 129308911
20-Fluoro-7-isoquinolin-5-yl-24-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene
CID 132184366
5-Fluoro-20-isoquinolin-5-yl-9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaene
CID 134182650
(Z)-N-[(20-fluoro-7-isoquinolin-5-yl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19-decaen-24-yl)methyl]-1-[3-(methylideneamino)-1-benzothiophen-2-yl]-1-phenylmethanimine
CID 145407845
19-Fluoro-7-isoquinolin-5-yl-24-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene
CID 146368740
3-[2,5-Bis([1]benzothiolo[2,3-a]carbazol-12-yl)pyridin-4-yl]-5-(trifluoromethyl)benzonitrile
CID 146393927
12-[5-([1]Benzothiolo[2,3-a]carbazol-12-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]pyridin-2-yl]-[1]benzothiolo[2,3-a]carbazole
CID 146393959
12-[5-([1]Benzothiolo[3,2-a]carbazol-12-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]pyridin-2-yl]-[1]benzothiolo[3,2-a]carbazole
CID 146393960
4-[4-Phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-[1]benzothiolo[2,3-c]pyridine
CID 155327304

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-[3-([1]benzothiolo[2,3-b]pyridin-3-yl)phenyl]triphenylen-2-yl]phenyl]-3-(3-carbazol-9-ylcarbazol-9-yl)-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine?
The IUPAC name of 1-[4-[7-[3-([1]benzothiolo[2,3-b]pyridin-3-yl)phenyl]triphenylen-2-yl]phenyl]-3-(3-carbazol-9-ylcarbazol-9-yl)-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine (CID 90834396) is 1-[4-[7-[3-([1]benzothiolo[2,3-b]pyridin-3-yl)phenyl]triphenylen-2-yl]phenyl]-3-(3-carbazol-9-ylcarbazol-9-yl)-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine.
What is the SMILES notation for 1-[4-[7-[3-([1]benzothiolo[2,3-b]pyridin-3-yl)phenyl]triphenylen-2-yl]phenyl]-3-(3-carbazol-9-ylcarbazol-9-yl)-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine?
The canonical SMILES for 1-[4-[7-[3-([1]benzothiolo[2,3-b]pyridin-3-yl)phenyl]triphenylen-2-yl]phenyl]-3-(3-carbazol-9-ylcarbazol-9-yl)-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine is c1cc(-c2ccc3sc4c(-c5ccc(-c6ccc7c8ccc(-c9cccc(-c%10cnc%11sc%12ccccc%12c%11c%10)c9)cc8c8ccccc8c7c6)cc5)nc(-n5c6ccccc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)cc4c3c2)cc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1.
What is the InChIKey of 1-[4-[7-[3-([1]benzothiolo[2,3-b]pyridin-3-yl)phenyl]triphenylen-2-yl]phenyl]-3-(3-carbazol-9-ylcarbazol-9-yl)-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine?
The InChIKey is BCJKCOXRZLJEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H58N4S2/c1-2-23-73-71(21-1)72-22-3-4-24-74(72)85-52-66(40-45-77(73)85)61-17-15-18-62(49-61)68-42-48-96-88(54-68)89-57-97(104-93-33-13-9-29-82(93)87-56-70(43-47-94(87)104)103-91-31-11-7-27-80(91)81-28-8-12-32-92(81)103)102-98(99(89)105-96)60-37-35-59(36-38-60)65-39-44-78-79-46-41-67(53-86(79)76-26-6-5-25-75(76)84(78)51-65)63-19-16-20-64(50-63)69-55-90-83-30-10-14-34-95(83)106-100(90)101-58-69/h1-58H.
What are the key properties of 1-[4-[7-[3-([1]benzothiolo[2,3-b]pyridin-3-yl)phenyl]triphenylen-2-yl]phenyl]-3-(3-carbazol-9-ylcarbazol-9-yl)-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine?
1-[4-[7-[3-([1]benzothiolo[2,3-b]pyridin-3-yl)phenyl]triphenylen-2-yl]phenyl]-3-(3-carbazol-9-ylcarbazol-9-yl)-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 1379.73 g/mol, XLogP of 28.33, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-[3-([1]benzothiolo[2,3-b]pyridin-3-yl)phenyl]triphenylen-2-yl]phenyl]-3-(3-carbazol-9-ylcarbazol-9-yl)-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 90834396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).