9-(13-carbazol-9-yl-6,7,8,9,17,18,19,20-octamethyl-4,11,15,22-tetrathiapentacyclo[12.8.0.03,12.05,10.016,21]docosan-2-yl)carbazole

C50H58N2S4 — CID 164998903

IUPAC9-(13-carbazol-9-yl-6,7,8,9,17,18,19,20-octamethyl-4,11,15,22-tetrathiapentacyclo[12.8.0.03,12.05,10.016,21]docosan-2-yl)carbazole
SMILESCC1C(C)C(C)C2SC3C(SC2C1C)C(n1c2ccccc2c2ccccc21)C1SC2C(C)C(C)C(C)C(C)C2SC1C3n1c2ccccc2c2ccccc21
InChIInChI=1S/C50H58N2S4/c1-25-26(2)30(6)44-43(29(25)5)53-47-41(51-37-21-13-9-17-33(37)34-18-10-14-22-38(34)51)49-50(56-46-32(8)28(4)27(3)31(7)45(46)55-49)42(48(47)54-44)52-39-23-15-11-19-35(39)36-20-12-16-24-40(36)52/h9-32,41-50H,1-8H3
InChIKeyCXFFXHKCBMXXKD-UHFFFAOYSA-N
MW815.30 g/mol
LogP13.72
Rot. Bonds2

About 9-(13-carbazol-9-yl-6,7,8,9,17,18,19,20-octamethyl-4,11,15,22-tetrathiapentacyclo[12.8.0.03,12.05,10.016,21]docosan-2-yl)carbazole

9-(13-carbazol-9-yl-6,7,8,9,17,18,19,20-octamethyl-4,11,15,22-tetrathiapentacyclo[12.8.0.03,12.05,10.016,21]docosan-2-yl)carbazole (PubChem CID 164998903) has the molecular formula C50H58N2S4 and a molecular weight of 815.30 g/mol. Its IUPAC name is 9-(13-carbazol-9-yl-6,7,8,9,17,18,19,20-octamethyl-4,11,15,22-tetrathiapentacyclo[12.8.0.03,12.05,10.016,21]docosan-2-yl)carbazole.

Molecular Properties

Compound Name9-(13-carbazol-9-yl-6,7,8,9,17,18,19,20-octamethyl-4,11,15,22-tetrathiapentacyclo[12.8.0.03,12.05,10.016,21]docosan-2-yl)carbazole
PubChem CID164998903
Molecular FormulaC50H58N2S4
Molecular Weight815.30 g/mol
Exact Mass814.35
IUPAC Name9-(13-carbazol-9-yl-6,7,8,9,17,18,19,20-octamethyl-4,11,15,22-tetrathiapentacyclo[12.8.0.03,12.05,10.016,21]docosan-2-yl)carbazole
SMILESCC1C(C)C(C)C2SC3C(SC2C1C)C(n1c2ccccc2c2ccccc21)C1SC2C(C)C(C)C(C)C(C)C2SC1C3n1c2ccccc2c2ccccc21
InChIInChI=1S/C50H58N2S4/c1-25-26(2)30(6)44-43(29(25)5)53-47-41(51-37-21-13-9-17-33(37)34-18-10-14-22-38(34)51)49-50(56-46-32(8)28(4)27(3)31(7)45(46)55-49)42(48(47)54-44)52-39-23-15-11-19-35(39)36-20-12-16-24-40(36)52/h9-32,41-50H,1-8H3
InChIKeyCXFFXHKCBMXXKD-UHFFFAOYSA-N
XLogP13.72
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.30
LogP ≤ 513.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9-(13-carbazol-9-yl-6,7,8,9,17,18,19,20-octamethyl-4,11,15,22-tetrathiapentacyclo[12.8.0.03,12.05,10.016,21]docosan-2-yl)carbazole with MolForge

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Related Compounds

bis(9-(13-bromo-6,7,8,9,17,18,19,20-octamethyl-4,11,15,22-tetrathiapentacyclo[12.8.0.03,12.05,10.016,21]docosan-2-yl)carbazole);9H-carbazole;13-carbazol-9-yl-6,7,8,9,17,18,19,20-octamethyl-N,N-diphenyl-4,11,15,22-tetrathiapentacyclo[12.8.0.03,12.05,10.016,21]docosan-2-amine;2,13-dibromo-6,7,8,9,17,18,19,20-octamethyl-4,11,15,22-tetrathiapentacyclo[12.8.0.03,12.05,10.016,21]docosane;N-phenylaniline
CID 165045828
9-(5-carbazol-9-yl-3,6-dimethyl-1,4-dioxan-2-yl)carbazole
CID 4919768
9-[(2R)-thietan-2-yl]carbazole
CID 871049
9-(2,5-dimethylcyclohexyl)carbazole
CID 118351552
9-[2-[3,6-bis[(9-ethylcarbazol-2-yl)-(9-ethylcarbazol-3-yl)amino]carbazol-9-yl]-3,4-dimethylcyclobutyl]-3-N,6-N-bis(9-ethylcarbazol-2-yl)-3-N,6-N-bis(9-ethylcarbazol-3-yl)carbazole-3,6-diamine
CID 168736679
9-cyclobutylcarbazole
CID 66713557
9-[2-[3,6-bis(N-phenylanilino)carbazol-9-yl]-3,4-dimethylcyclobutyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine
CID 168736678
9-cyclononylcarbazole
CID 139570160
9-(2,2-dichlorocyclopropyl)carbazole
CID 13171960
ethane;bis(9-methylcarbazole)
CID 159710949
9-[3,5-di(carbazol-9-yl)-6-methylcyclohexa-1,3-dien-1-yl]carbazole
CID 163450266
9-[4-carbazol-9-yl-6-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]-1,3,5-triazin-2-yl]carbazole
CID 149013970

Frequently Asked Questions

What is the IUPAC name of 9-(13-carbazol-9-yl-6,7,8,9,17,18,19,20-octamethyl-4,11,15,22-tetrathiapentacyclo[12.8.0.03,12.05,10.016,21]docosan-2-yl)carbazole?
The IUPAC name of 9-(13-carbazol-9-yl-6,7,8,9,17,18,19,20-octamethyl-4,11,15,22-tetrathiapentacyclo[12.8.0.03,12.05,10.016,21]docosan-2-yl)carbazole (CID 164998903) is 9-(13-carbazol-9-yl-6,7,8,9,17,18,19,20-octamethyl-4,11,15,22-tetrathiapentacyclo[12.8.0.03,12.05,10.016,21]docosan-2-yl)carbazole.
What is the SMILES notation for 9-(13-carbazol-9-yl-6,7,8,9,17,18,19,20-octamethyl-4,11,15,22-tetrathiapentacyclo[12.8.0.03,12.05,10.016,21]docosan-2-yl)carbazole?
The canonical SMILES for 9-(13-carbazol-9-yl-6,7,8,9,17,18,19,20-octamethyl-4,11,15,22-tetrathiapentacyclo[12.8.0.03,12.05,10.016,21]docosan-2-yl)carbazole is CC1C(C)C(C)C2SC3C(SC2C1C)C(n1c2ccccc2c2ccccc21)C1SC2C(C)C(C)C(C)C(C)C2SC1C3n1c2ccccc2c2ccccc21.
What is the InChIKey of 9-(13-carbazol-9-yl-6,7,8,9,17,18,19,20-octamethyl-4,11,15,22-tetrathiapentacyclo[12.8.0.03,12.05,10.016,21]docosan-2-yl)carbazole?
The InChIKey is CXFFXHKCBMXXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H58N2S4/c1-25-26(2)30(6)44-43(29(25)5)53-47-41(51-37-21-13-9-17-33(37)34-18-10-14-22-38(34)51)49-50(56-46-32(8)28(4)27(3)31(7)45(46)55-49)42(48(47)54-44)52-39-23-15-11-19-35(39)36-20-12-16-24-40(36)52/h9-32,41-50H,1-8H3.
What are the key properties of 9-(13-carbazol-9-yl-6,7,8,9,17,18,19,20-octamethyl-4,11,15,22-tetrathiapentacyclo[12.8.0.03,12.05,10.016,21]docosan-2-yl)carbazole?
9-(13-carbazol-9-yl-6,7,8,9,17,18,19,20-octamethyl-4,11,15,22-tetrathiapentacyclo[12.8.0.03,12.05,10.016,21]docosan-2-yl)carbazole has a molecular weight of 815.30 g/mol, XLogP of 13.72, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(13-carbazol-9-yl-6,7,8,9,17,18,19,20-octamethyl-4,11,15,22-tetrathiapentacyclo[12.8.0.03,12.05,10.016,21]docosan-2-yl)carbazole is sourced from PubChem (CID 164998903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).