2-methyl-7-[15-methyl-9,9,18,18-tetrakis(4-octylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-9-octylcarbazole

C94H117NS2 — CID 123476160

IUPAC2-methyl-7-[15-methyl-9,9,18,18-tetrakis(4-octylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-9-octylcarbazole
SMILESCCCCCCCCc1ccc(C2(c3ccc(CCCCCCCC)cc3)c3cc4c(cc3-c3sc(C)cc32)C(c2ccc(CCCCCCCC)cc2)(c2ccc(CCCCCCCC)cc2)c2cc(-c3ccc5c6ccc(C)cc6n(CCCCCCCC)c5c3)sc2-4)cc1
InChIInChI=1S/C94H117NS2/c1-8-13-18-23-28-33-38-71-43-52-76(53-44-71)93(77-54-45-72(46-55-77)39-34-29-24-19-14-9-2)84-67-83-85(66-82(84)91-86(93)64-70(7)96-91)94(78-56-47-73(48-57-78)40-35-30-25-20-15-10-3,79-58-49-74(50-59-79)41-36-31-26-21-16-11-4)87-68-90(97-92(83)87)75-51-61-81-80-60-42-69(6)63-88(80)95(89(81)65-75)62-37-32-27-22-17-12-5/h42-61,63-68H,8-41,62H2,1-7H3
InChIKeyUVWRYHXLUDRPSW-UHFFFAOYSA-N
MW1325.11 g/mol
LogP28.90
Rot. Bonds40

About 2-methyl-7-[15-methyl-9,9,18,18-tetrakis(4-octylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-9-octylcarbazole

2-methyl-7-[15-methyl-9,9,18,18-tetrakis(4-octylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-9-octylcarbazole (PubChem CID 123476160) has the molecular formula C94H117NS2 and a molecular weight of 1325.11 g/mol. Its IUPAC name is 2-methyl-7-[15-methyl-9,9,18,18-tetrakis(4-octylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-9-octylcarbazole.

Molecular Properties

Compound Name2-methyl-7-[15-methyl-9,9,18,18-tetrakis(4-octylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-9-octylcarbazole
PubChem CID123476160
Molecular FormulaC94H117NS2
Molecular Weight1325.11 g/mol
Exact Mass1323.86
IUPAC Name2-methyl-7-[15-methyl-9,9,18,18-tetrakis(4-octylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-9-octylcarbazole
SMILESCCCCCCCCc1ccc(C2(c3ccc(CCCCCCCC)cc3)c3cc4c(cc3-c3sc(C)cc32)C(c2ccc(CCCCCCCC)cc2)(c2ccc(CCCCCCCC)cc2)c2cc(-c3ccc5c6ccc(C)cc6n(CCCCCCCC)c5c3)sc2-4)cc1
InChIInChI=1S/C94H117NS2/c1-8-13-18-23-28-33-38-71-43-52-76(53-44-71)93(77-54-45-72(46-55-77)39-34-29-24-19-14-9-2)84-67-83-85(66-82(84)91-86(93)64-70(7)96-91)94(78-56-47-73(48-57-78)40-35-30-25-20-15-10-3,79-58-49-74(50-59-79)41-36-31-26-21-16-11-4)87-68-90(97-92(83)87)75-51-61-81-80-60-42-69(6)63-88(80)95(89(81)65-75)62-37-32-27-22-17-12-5/h42-61,63-68H,8-41,62H2,1-7H3
InChIKeyUVWRYHXLUDRPSW-UHFFFAOYSA-N
XLogP28.90
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds40
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001325.11
LogP ≤ 528.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methyl-7-[15-methyl-9,9,18,18-tetrakis(4-octylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-9-octylcarbazole with MolForge

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Related Compounds

4-[7-[10-(9,9-Didodecyl-7-methylfluoren-2-yl)-3-fluoroanthracen-9-yl]-9,9-didodecylfluoren-2-yl]-7-(2-ethylhexyl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 89817511
N-[4-[9-(9,9-diphenylfluoren-2-yl)carbazol-3-yl]naphthalen-1-yl]-N-(4-fluorophenyl)-5-phenylthiophen-2-amine
CID 117976316
N-[4-[4-[9-(9,9-diphenylfluoren-2-yl)carbazol-3-yl]phenyl]phenyl]-N-(4-fluorophenyl)-5-phenylthiophen-2-amine
CID 117976345
N-[4-[9-(9,9-diphenylfluoren-2-yl)carbazol-3-yl]phenyl]-N-(4-fluorophenyl)-5-phenylthiophen-2-amine
CID 117976518
N-[6-[9-(9,9-diphenylfluoren-2-yl)carbazol-3-yl]naphthalen-2-yl]-N-(4-fluorophenyl)-5-phenylthiophen-2-amine
CID 117976534
[2-(Spiro[11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene-24,9'-fluorene]-15-ylmethyl)phenyl] thiohypofluorite
CID 132199006
12-[3,5-ditert-butyl-4-(12H-fluoreno[2,1-b][1]benzothiol-12-yl)-2,6-bis(3-fluorophenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 139553588
3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-fluorophenyl)-5-(9-phenylcarbazol-3-yl)-1-N,3-N-dithiophen-2-ylbenzene-1,3-diamine
CID 144356014
2,8-Dimethyldibenzothiophene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;3,6-dimethyl-9-phenylcarbazole;2-(3,5-dimethylphenyl)thiophene;2,2'-dimethyl-9,9'-spirobi[fluorene];1,3-dimethyl-5-(trifluoromethyl)benzene;1,2,4,5-tetrafluoro-3,6-dimethylbenzene;1,3-xylene;1,4-xylene
CID 161276272
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-[3-(2-fluorocarbazol-9-yl)phenyl]phenyl]spiro[cyclopentane-1,9'-fluorene]-3'-amine
CID 169073611
9-[10,10-Bis[3-(trifluoromethyl)phenyl]indeno[1,2-b][1]benzothiol-2-yl]carbazole
CID 171774569
2'-(1-Benzothiophen-2-yl)-5'-methylspiro[cyclopentene-4,10'-indeno[1,2-b]indole]
CID 101893655

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-[15-methyl-9,9,18,18-tetrakis(4-octylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-9-octylcarbazole?
The IUPAC name of 2-methyl-7-[15-methyl-9,9,18,18-tetrakis(4-octylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-9-octylcarbazole (CID 123476160) is 2-methyl-7-[15-methyl-9,9,18,18-tetrakis(4-octylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-9-octylcarbazole.
What is the SMILES notation for 2-methyl-7-[15-methyl-9,9,18,18-tetrakis(4-octylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-9-octylcarbazole?
The canonical SMILES for 2-methyl-7-[15-methyl-9,9,18,18-tetrakis(4-octylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-9-octylcarbazole is CCCCCCCCc1ccc(C2(c3ccc(CCCCCCCC)cc3)c3cc4c(cc3-c3sc(C)cc32)C(c2ccc(CCCCCCCC)cc2)(c2ccc(CCCCCCCC)cc2)c2cc(-c3ccc5c6ccc(C)cc6n(CCCCCCCC)c5c3)sc2-4)cc1.
What is the InChIKey of 2-methyl-7-[15-methyl-9,9,18,18-tetrakis(4-octylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-9-octylcarbazole?
The InChIKey is UVWRYHXLUDRPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H117NS2/c1-8-13-18-23-28-33-38-71-43-52-76(53-44-71)93(77-54-45-72(46-55-77)39-34-29-24-19-14-9-2)84-67-83-85(66-82(84)91-86(93)64-70(7)96-91)94(78-56-47-73(48-57-78)40-35-30-25-20-15-10-3,79-58-49-74(50-59-79)41-36-31-26-21-16-11-4)87-68-90(97-92(83)87)75-51-61-81-80-60-42-69(6)63-88(80)95(89(81)65-75)62-37-32-27-22-17-12-5/h42-61,63-68H,8-41,62H2,1-7H3.
What are the key properties of 2-methyl-7-[15-methyl-9,9,18,18-tetrakis(4-octylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-9-octylcarbazole?
2-methyl-7-[15-methyl-9,9,18,18-tetrakis(4-octylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-9-octylcarbazole has a molecular weight of 1325.11 g/mol, XLogP of 28.90, 40 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-[15-methyl-9,9,18,18-tetrakis(4-octylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-9-octylcarbazole is sourced from PubChem (CID 123476160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).