9-icosyl-2-methyl-7-[15-methyl-9,9,18,18-tetrakis(4-methylphenyl)-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]carbazole

C78H85NS2 — CID 123211579

IUPAC9-icosyl-2-methyl-7-[15-methyl-9,9,18,18-tetrakis(4-methylphenyl)-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]carbazole
SMILESCCCCCCCCCCCCCCCCCCCCn1c2cc(C)ccc2c2ccc(-c3cc4c(s3)-c3cc5c(cc3C4(c3ccc(C)cc3)c3ccc(C)cc3)-c3sc(C)cc3C5(c3ccc(C)cc3)c3ccc(C)cc3)cc21
InChIInChI=1S/C78H85NS2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-46-79-72-47-57(6)34-44-64(72)65-45-35-59(49-73(65)79)74-52-71-76(81-74)67-51-68-66(50-69(67)78(71,62-40-30-55(4)31-41-62)63-42-32-56(5)33-43-63)75-70(48-58(7)80-75)77(68,60-36-26-53(2)27-37-60)61-38-28-54(3)29-39-61/h26-45,47-52H,8-25,46H2,1-7H3
InChIKeyYVCGGLWYABMHPT-UHFFFAOYSA-N
MW1100.68 g/mol
LogP23.20
Rot. Bonds24

About 9-icosyl-2-methyl-7-[15-methyl-9,9,18,18-tetrakis(4-methylphenyl)-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]carbazole

9-icosyl-2-methyl-7-[15-methyl-9,9,18,18-tetrakis(4-methylphenyl)-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]carbazole (PubChem CID 123211579) has the molecular formula C78H85NS2 and a molecular weight of 1100.68 g/mol. Its IUPAC name is 9-icosyl-2-methyl-7-[15-methyl-9,9,18,18-tetrakis(4-methylphenyl)-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]carbazole.

Molecular Properties

Compound Name9-icosyl-2-methyl-7-[15-methyl-9,9,18,18-tetrakis(4-methylphenyl)-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]carbazole
PubChem CID123211579
Molecular FormulaC78H85NS2
Molecular Weight1100.68 g/mol
Exact Mass1099.61
IUPAC Name9-icosyl-2-methyl-7-[15-methyl-9,9,18,18-tetrakis(4-methylphenyl)-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]carbazole
SMILESCCCCCCCCCCCCCCCCCCCCn1c2cc(C)ccc2c2ccc(-c3cc4c(s3)-c3cc5c(cc3C4(c3ccc(C)cc3)c3ccc(C)cc3)-c3sc(C)cc3C5(c3ccc(C)cc3)c3ccc(C)cc3)cc21
InChIInChI=1S/C78H85NS2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-46-79-72-47-57(6)34-44-64(72)65-45-35-59(49-73(65)79)74-52-71-76(81-74)67-51-68-66(50-69(67)78(71,62-40-30-55(4)31-41-62)63-42-32-56(5)33-43-63)75-70(48-58(7)80-75)77(68,60-36-26-53(2)27-37-60)61-38-28-54(3)29-39-61/h26-45,47-52H,8-25,46H2,1-7H3
InChIKeyYVCGGLWYABMHPT-UHFFFAOYSA-N
XLogP23.20
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001100.68
LogP ≤ 523.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9-icosyl-2-methyl-7-[15-methyl-9,9,18,18-tetrakis(4-methylphenyl)-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]carbazole 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 9-icosyl-2-methyl-7-[15-methyl-9,9,18,18-tetrakis(4-methylphenyl)-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]carbazole?
The IUPAC name of 9-icosyl-2-methyl-7-[15-methyl-9,9,18,18-tetrakis(4-methylphenyl)-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]carbazole (CID 123211579) is 9-icosyl-2-methyl-7-[15-methyl-9,9,18,18-tetrakis(4-methylphenyl)-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]carbazole.
What is the SMILES notation for 9-icosyl-2-methyl-7-[15-methyl-9,9,18,18-tetrakis(4-methylphenyl)-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]carbazole?
The canonical SMILES for 9-icosyl-2-methyl-7-[15-methyl-9,9,18,18-tetrakis(4-methylphenyl)-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]carbazole is CCCCCCCCCCCCCCCCCCCCn1c2cc(C)ccc2c2ccc(-c3cc4c(s3)-c3cc5c(cc3C4(c3ccc(C)cc3)c3ccc(C)cc3)-c3sc(C)cc3C5(c3ccc(C)cc3)c3ccc(C)cc3)cc21.
What is the InChIKey of 9-icosyl-2-methyl-7-[15-methyl-9,9,18,18-tetrakis(4-methylphenyl)-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]carbazole?
The InChIKey is YVCGGLWYABMHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H85NS2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-46-79-72-47-57(6)34-44-64(72)65-45-35-59(49-73(65)79)74-52-71-76(81-74)67-51-68-66(50-69(67)78(71,62-40-30-55(4)31-41-62)63-42-32-56(5)33-43-63)75-70(48-58(7)80-75)77(68,60-36-26-53(2)27-37-60)61-38-28-54(3)29-39-61/h26-45,47-52H,8-25,46H2,1-7H3.
What are the key properties of 9-icosyl-2-methyl-7-[15-methyl-9,9,18,18-tetrakis(4-methylphenyl)-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]carbazole?
9-icosyl-2-methyl-7-[15-methyl-9,9,18,18-tetrakis(4-methylphenyl)-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]carbazole has a molecular weight of 1100.68 g/mol, XLogP of 23.20, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-icosyl-2-methyl-7-[15-methyl-9,9,18,18-tetrakis(4-methylphenyl)-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]carbazole is sourced from PubChem (CID 123211579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).