2-tert-butyl-7-[15-tert-butyl-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-9H-carbazole

C64H57NS2 — CID 123868827

IUPAC2-tert-butyl-7-[15-tert-butyl-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-9H-carbazole
SMILESCc1ccc(C2(c3ccc(C)cc3)c3cc4c(cc3-c3sc(-c5ccc6c(c5)[nH]c5cc(C(C)(C)C)ccc56)cc32)C(c2ccc(C)cc2)(c2ccc(C)cc2)c2cc(C(C)(C)C)sc2-4)cc1
InChIInChI=1S/C64H57NS2/c1-37-11-20-42(21-12-37)63(43-22-13-38(2)14-23-43)51-34-50-52(64(44-24-15-39(3)16-25-44,45-26-17-40(4)18-27-45)54-36-58(62(8,9)10)67-60(50)54)33-49(51)59-53(63)35-57(66-59)41-19-29-47-48-30-28-46(61(5,6)7)32-56(48)65-55(47)31-41/h11-36,65H,1-10H3
InChIKeyZZASBGPYPYULLE-UHFFFAOYSA-N
MW904.30 g/mol
LogP17.67
Rot. Bonds5

About 2-tert-butyl-7-[15-tert-butyl-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-9H-carbazole

2-tert-butyl-7-[15-tert-butyl-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-9H-carbazole (PubChem CID 123868827) has the molecular formula C64H57NS2 and a molecular weight of 904.30 g/mol. Its IUPAC name is 2-tert-butyl-7-[15-tert-butyl-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-9H-carbazole.

Molecular Properties

Compound Name2-tert-butyl-7-[15-tert-butyl-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-9H-carbazole
PubChem CID123868827
Molecular FormulaC64H57NS2
Molecular Weight904.30 g/mol
Exact Mass903.39
IUPAC Name2-tert-butyl-7-[15-tert-butyl-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-9H-carbazole
SMILESCc1ccc(C2(c3ccc(C)cc3)c3cc4c(cc3-c3sc(-c5ccc6c(c5)[nH]c5cc(C(C)(C)C)ccc56)cc32)C(c2ccc(C)cc2)(c2ccc(C)cc2)c2cc(C(C)(C)C)sc2-4)cc1
InChIInChI=1S/C64H57NS2/c1-37-11-20-42(21-12-37)63(43-22-13-38(2)14-23-43)51-34-50-52(64(44-24-15-39(3)16-25-44,45-26-17-40(4)18-27-45)54-36-58(62(8,9)10)67-60(50)54)33-49(51)59-53(63)35-57(66-59)41-19-29-47-48-30-28-46(61(5,6)7)32-56(48)65-55(47)31-41/h11-36,65H,1-10H3
InChIKeyZZASBGPYPYULLE-UHFFFAOYSA-N
XLogP17.67
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.30
LogP ≤ 517.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-tert-butyl-7-[15-tert-butyl-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-9H-carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-7-[15-tert-butyl-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-9H-carbazole?
The IUPAC name of 2-tert-butyl-7-[15-tert-butyl-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-9H-carbazole (CID 123868827) is 2-tert-butyl-7-[15-tert-butyl-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-9H-carbazole.
What is the SMILES notation for 2-tert-butyl-7-[15-tert-butyl-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-9H-carbazole?
The canonical SMILES for 2-tert-butyl-7-[15-tert-butyl-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-9H-carbazole is Cc1ccc(C2(c3ccc(C)cc3)c3cc4c(cc3-c3sc(-c5ccc6c(c5)[nH]c5cc(C(C)(C)C)ccc56)cc32)C(c2ccc(C)cc2)(c2ccc(C)cc2)c2cc(C(C)(C)C)sc2-4)cc1.
What is the InChIKey of 2-tert-butyl-7-[15-tert-butyl-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-9H-carbazole?
The InChIKey is ZZASBGPYPYULLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H57NS2/c1-37-11-20-42(21-12-37)63(43-22-13-38(2)14-23-43)51-34-50-52(64(44-24-15-39(3)16-25-44,45-26-17-40(4)18-27-45)54-36-58(62(8,9)10)67-60(50)54)33-49(51)59-53(63)35-57(66-59)41-19-29-47-48-30-28-46(61(5,6)7)32-56(48)65-55(47)31-41/h11-36,65H,1-10H3.
What are the key properties of 2-tert-butyl-7-[15-tert-butyl-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-9H-carbazole?
2-tert-butyl-7-[15-tert-butyl-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-9H-carbazole has a molecular weight of 904.30 g/mol, XLogP of 17.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-7-[15-tert-butyl-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-9H-carbazole is sourced from PubChem (CID 123868827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).