17-(3,6-ditert-butylcarbazol-9-yl)-N-(2-methylphenyl)-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine

C53H46N2 — CID 166032158

IUPAC17-(3,6-ditert-butylcarbazol-9-yl)-N-(2-methylphenyl)-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine
SMILESCc1ccccc1N(c1ccccc1)c1ccc2cc3c(cc2c1)-c1cc2cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)ccc2cc1-3
InChIInChI=1S/C53H46N2/c1-33-13-11-12-16-49(33)54(40-14-9-8-10-15-40)41-21-17-34-27-43-44-28-35-18-22-42(26-37(35)30-46(44)45(43)29-36(34)25-41)55-50-23-19-38(52(2,3)4)31-47(50)48-32-39(53(5,6)7)20-24-51(48)55/h8-32H,1-7H3
InChIKeyKBXDKTCZKISQHR-UHFFFAOYSA-N
MW710.97 g/mol
LogP15.11
Rot. Bonds4

About 17-(3,6-ditert-butylcarbazol-9-yl)-N-(2-methylphenyl)-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine

17-(3,6-ditert-butylcarbazol-9-yl)-N-(2-methylphenyl)-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine (PubChem CID 166032158) has the molecular formula C53H46N2 and a molecular weight of 710.97 g/mol. Its IUPAC name is 17-(3,6-ditert-butylcarbazol-9-yl)-N-(2-methylphenyl)-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine.

Molecular Properties

Compound Name17-(3,6-ditert-butylcarbazol-9-yl)-N-(2-methylphenyl)-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine
PubChem CID166032158
Molecular FormulaC53H46N2
Molecular Weight710.97 g/mol
Exact Mass710.37
IUPAC Name17-(3,6-ditert-butylcarbazol-9-yl)-N-(2-methylphenyl)-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine
SMILESCc1ccccc1N(c1ccccc1)c1ccc2cc3c(cc2c1)-c1cc2cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)ccc2cc1-3
InChIInChI=1S/C53H46N2/c1-33-13-11-12-16-49(33)54(40-14-9-8-10-15-40)41-21-17-34-27-43-44-28-35-18-22-42(26-37(35)30-46(44)45(43)29-36(34)25-41)55-50-23-19-38(52(2,3)4)31-47(50)48-32-39(53(5,6)7)20-24-51(48)55/h8-32H,1-7H3
InChIKeyKBXDKTCZKISQHR-UHFFFAOYSA-N
XLogP15.11
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.97
LogP ≤ 515.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 17-(3,6-ditert-butylcarbazol-9-yl)-N-(2-methylphenyl)-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine with MolForge

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Related Compounds

N,N-bis(5-tert-butyl-2-methylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine
CID 166031875
N-(2-tert-butylphenyl)-16-carbazol-9-yl-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine
CID 166033573
N-(5-tert-butyl-2-methylphenyl)-N-(2-methylphenyl)-16-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine
CID 166032958
17-carbazol-9-yl-N-(3,5-dimethylphenyl)-N-(2-methylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine
CID 166033213
6-N,17-N-bis(5-tert-butyl-2-methylphenyl)-6-N,17-N-diphenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,17-diamine
CID 166031792
16-carbazol-9-yl-N-(2,5-dimethylphenyl)-N-(2-methylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine
CID 166032432
N-(2-methylphenyl)-16-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-N-(3-phenylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine
CID 166031844
N-(4-tert-butylphenyl)-16-carbazol-9-yl-N-(1-phenylnaphthalen-2-yl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine
CID 171728159
N-(3-tert-butylphenyl)-16-carbazol-9-yl-N-(2,5-diphenylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine
CID 166033229
17-(4-tert-butylphenyl)-N-(2-methylphenyl)-N-(4-methylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine
CID 166032698
4-(3,6-ditert-butylcarbazol-9-yl)-N,N,2-triphenylaniline
CID 155317932
6-tert-butyl-N-(3-tert-butylphenyl)-N-(16-carbazol-9-yl-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl)dibenzofuran-4-amine
CID 166031698

Frequently Asked Questions

What is the IUPAC name of 17-(3,6-ditert-butylcarbazol-9-yl)-N-(2-methylphenyl)-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine?
The IUPAC name of 17-(3,6-ditert-butylcarbazol-9-yl)-N-(2-methylphenyl)-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine (CID 166032158) is 17-(3,6-ditert-butylcarbazol-9-yl)-N-(2-methylphenyl)-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine.
What is the SMILES notation for 17-(3,6-ditert-butylcarbazol-9-yl)-N-(2-methylphenyl)-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine?
The canonical SMILES for 17-(3,6-ditert-butylcarbazol-9-yl)-N-(2-methylphenyl)-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine is Cc1ccccc1N(c1ccccc1)c1ccc2cc3c(cc2c1)-c1cc2cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)ccc2cc1-3.
What is the InChIKey of 17-(3,6-ditert-butylcarbazol-9-yl)-N-(2-methylphenyl)-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine?
The InChIKey is KBXDKTCZKISQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H46N2/c1-33-13-11-12-16-49(33)54(40-14-9-8-10-15-40)41-21-17-34-27-43-44-28-35-18-22-42(26-37(35)30-46(44)45(43)29-36(34)25-41)55-50-23-19-38(52(2,3)4)31-47(50)48-32-39(53(5,6)7)20-24-51(48)55/h8-32H,1-7H3.
What are the key properties of 17-(3,6-ditert-butylcarbazol-9-yl)-N-(2-methylphenyl)-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine?
17-(3,6-ditert-butylcarbazol-9-yl)-N-(2-methylphenyl)-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine has a molecular weight of 710.97 g/mol, XLogP of 15.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(3,6-ditert-butylcarbazol-9-yl)-N-(2-methylphenyl)-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine is sourced from PubChem (CID 166032158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).