3-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]-9-[4-[18-(10-triphenylen-2-ylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-6-yl]phenyl]carbazole

C104H59NS2 — CID 135219015

IUPAC3-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]-9-[4-[18-(10-triphenylen-2-ylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-6-yl]phenyl]carbazole
SMILESc1ccc2c(-c3ccc4c(c3)c3ccccc3n4-c3ccc(-c4cccc5c6sc7cc(-c8c9ccccc9c(-c9ccc%10c%11ccccc%11c%11ccccc%11c%10c9)c9ccccc89)ccc7c6c6ccccc6c45)cc3)c3ccccc3c(-c3ccc4c(c3)sc3c5ccccc5c5ccccc5c43)c2c1
InChIInChI=1S/C104H59NS2/c1-2-24-69-67(22-1)68-23-3-4-27-72(68)90-56-61(46-52-73(69)90)96-76-30-8-12-34-80(76)99(81-35-13-9-31-77(81)96)64-48-54-88-95(59-64)107-104-89-42-21-41-66(100(89)84-38-16-17-39-85(84)102(88)104)60-44-50-65(51-45-60)105-92-43-20-19-28-74(92)91-57-62(49-55-93(91)105)97-78-32-10-14-36-82(78)98(83-37-15-11-33-79(83)97)63-47-53-87-94(58-63)106-103-86-40-18-6-26-71(86)70-25-5-7-29-75(70)101(87)103/h1-59H
InChIKeyVYKGSGOQJHAZDN-UHFFFAOYSA-N
MW1386.76 g/mol
LogP30.54
Rot. Bonds6

About 3-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]-9-[4-[18-(10-triphenylen-2-ylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-6-yl]phenyl]carbazole

3-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]-9-[4-[18-(10-triphenylen-2-ylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-6-yl]phenyl]carbazole (PubChem CID 135219015) has the molecular formula C104H59NS2 and a molecular weight of 1386.76 g/mol. Its IUPAC name is 3-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]-9-[4-[18-(10-triphenylen-2-ylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-6-yl]phenyl]carbazole.

Molecular Properties

Compound Name3-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]-9-[4-[18-(10-triphenylen-2-ylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-6-yl]phenyl]carbazole
PubChem CID135219015
Molecular FormulaC104H59NS2
Molecular Weight1386.76 g/mol
Exact Mass1385.41
IUPAC Name3-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]-9-[4-[18-(10-triphenylen-2-ylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-6-yl]phenyl]carbazole
SMILESc1ccc2c(-c3ccc4c(c3)c3ccccc3n4-c3ccc(-c4cccc5c6sc7cc(-c8c9ccccc9c(-c9ccc%10c%11ccccc%11c%11ccccc%11c%10c9)c9ccccc89)ccc7c6c6ccccc6c45)cc3)c3ccccc3c(-c3ccc4c(c3)sc3c5ccccc5c5ccccc5c43)c2c1
InChIInChI=1S/C104H59NS2/c1-2-24-69-67(22-1)68-23-3-4-27-72(68)90-56-61(46-52-73(69)90)96-76-30-8-12-34-80(76)99(81-35-13-9-31-77(81)96)64-48-54-88-95(59-64)107-104-89-42-21-41-66(100(89)84-38-16-17-39-85(84)102(88)104)60-44-50-65(51-45-60)105-92-43-20-19-28-74(92)91-57-62(49-55-93(91)105)97-78-32-10-14-36-82(78)98(83-37-15-11-33-79(83)97)63-47-53-87-94(58-63)106-103-86-40-18-6-26-71(86)70-25-5-7-29-75(70)101(87)103/h1-59H
InChIKeyVYKGSGOQJHAZDN-UHFFFAOYSA-N
XLogP30.54
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms107
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001386.76
LogP ≤ 530.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]-9-[4-[18-(10-triphenylen-2-ylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-6-yl]phenyl]carbazole with MolForge

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Related Compounds

9-phenyl-3-[10-[4-[8-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)anthracen-9-yl]dibenzothiophen-4-yl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-17-yl]anthracen-9-yl]carbazole
CID 135219107
3-[9-(4-dibenzothiophen-3-ylphenyl)carbazol-3-yl]-9-phenylcarbazole;3-[9-(4-dibenzothiophen-4-ylphenyl)carbazol-3-yl]-9-phenylcarbazole
CID 158400011
methane;9-[4-(10-phenylanthracen-9-yl)phenyl]-3-(6-phenyldibenzothiophen-4-yl)carbazole
CID 158753053
9-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]carbazole
CID 164966731
3,9-bis(4-dibenzothiophen-4-ylphenyl)carbazole
CID 121449396
3-(6-phenyldibenzothiophen-4-yl)-9-triphenylen-2-ylcarbazole
CID 87156299
9-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]carbazole;9-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-2,7-diphenylcarbazole;bis(9-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-3,6-diphenylcarbazole)
CID 167639510
5-(4-dibenzothiophen-4-ylphenyl)-7-phenylindolo[2,3-b]carbazole;5,7-diphenylindolo[2,3-b]carbazole;9-phenyl-3-triphenylen-2-ylcarbazole;9-(3-triphenylen-2-ylphenyl)carbazole
CID 160956728
4-[6-(4-carbazol-9-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]-N-(4-dibenzothiophen-4-ylphenyl)-N-phenylaniline
CID 89492129
3-dibenzothiophen-4-yl-9-(4-phenanthren-9-ylphenyl)carbazole
CID 87156674
3-[9-(9-phenyldibenzothiophen-4-yl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 174245078
9-[9,10-bis(4-methylphenyl)anthracen-2-yl]-3-dibenzothiophen-4-ylcarbazole
CID 87156566

Frequently Asked Questions

What is the IUPAC name of 3-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]-9-[4-[18-(10-triphenylen-2-ylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-6-yl]phenyl]carbazole?
The IUPAC name of 3-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]-9-[4-[18-(10-triphenylen-2-ylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-6-yl]phenyl]carbazole (CID 135219015) is 3-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]-9-[4-[18-(10-triphenylen-2-ylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-6-yl]phenyl]carbazole.
What is the SMILES notation for 3-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]-9-[4-[18-(10-triphenylen-2-ylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-6-yl]phenyl]carbazole?
The canonical SMILES for 3-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]-9-[4-[18-(10-triphenylen-2-ylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-6-yl]phenyl]carbazole is c1ccc2c(-c3ccc4c(c3)c3ccccc3n4-c3ccc(-c4cccc5c6sc7cc(-c8c9ccccc9c(-c9ccc%10c%11ccccc%11c%11ccccc%11c%10c9)c9ccccc89)ccc7c6c6ccccc6c45)cc3)c3ccccc3c(-c3ccc4c(c3)sc3c5ccccc5c5ccccc5c43)c2c1.
What is the InChIKey of 3-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]-9-[4-[18-(10-triphenylen-2-ylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-6-yl]phenyl]carbazole?
The InChIKey is VYKGSGOQJHAZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H59NS2/c1-2-24-69-67(22-1)68-23-3-4-27-72(68)90-56-61(46-52-73(69)90)96-76-30-8-12-34-80(76)99(81-35-13-9-31-77(81)96)64-48-54-88-95(59-64)107-104-89-42-21-41-66(100(89)84-38-16-17-39-85(84)102(88)104)60-44-50-65(51-45-60)105-92-43-20-19-28-74(92)91-57-62(49-55-93(91)105)97-78-32-10-14-36-82(78)98(83-37-15-11-33-79(83)97)63-47-53-87-94(58-63)106-103-86-40-18-6-26-71(86)70-25-5-7-29-75(70)101(87)103/h1-59H.
What are the key properties of 3-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]-9-[4-[18-(10-triphenylen-2-ylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-6-yl]phenyl]carbazole?
3-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]-9-[4-[18-(10-triphenylen-2-ylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-6-yl]phenyl]carbazole has a molecular weight of 1386.76 g/mol, XLogP of 30.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]-9-[4-[18-(10-triphenylen-2-ylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-6-yl]phenyl]carbazole is sourced from PubChem (CID 135219015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).