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

C50H40N2 — CID 166032958

IUPACN-(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
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2cc3c(cc2c1)-c1cc2ccc(N(c4ccccc4C)c4cc(C(C)(C)C)ccc4C)cc2cc1-3
InChIInChI=1S/C50H40N2/c1-31-12-6-9-15-46(31)51(49-30-37(50(3,4)5)21-18-32(49)2)38-22-19-33-26-42-44(28-35(33)24-38)43-27-34-20-23-39(25-36(34)29-45(42)43)52-47-16-10-7-13-40(47)41-14-8-11-17-48(41)52/h6-30H,1-5H3/i7D,8D,10D,11D,13D,14D,16D,17D
InChIKeyUCHDOCQQJZVOOX-APIFDNBSSA-N
MW676.93 g/mol
LogP14.12
Rot. Bonds4

About 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

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 (PubChem CID 166032958) has the molecular formula C50H40N2 and a molecular weight of 676.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID166032958
Molecular FormulaC50H40N2
Molecular Weight676.93 g/mol
Exact Mass676.37
IUPAC NameN-(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
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2cc3c(cc2c1)-c1cc2ccc(N(c4ccccc4C)c4cc(C(C)(C)C)ccc4C)cc2cc1-3
InChIInChI=1S/C50H40N2/c1-31-12-6-9-15-46(31)51(49-30-37(50(3,4)5)21-18-32(49)2)38-22-19-33-26-42-44(28-35(33)24-38)43-27-34-20-23-39(25-36(34)29-45(42)43)52-47-16-10-7-13-40(47)41-14-8-11-17-48(41)52/h6-30H,1-5H3/i7D,8D,10D,11D,13D,14D,16D,17D
InChIKeyUCHDOCQQJZVOOX-APIFDNBSSA-N
XLogP14.12
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.93
LogP ≤ 514.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 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 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-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
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
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-(5-tert-butyl-2-methylphenyl)-N-(17-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)-3-methyldibenzofuran-4-amine
CID 166031918
17-(4-tert-butylphenyl)-N-(2-methylphenyl)-N-(2-methyl-5-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 166032918
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
N-(5-tert-butyl-2-methylphenyl)-N-(2-methyl-5-phenylphenyl)-16-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 166032400
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
N-(5-tert-butyl-2-methylphenyl)-N-(3-tert-butylphenyl)-4,11-diphenylhexacyclo[12.10.0.03,12.05,10.015,24.017,22]tetracosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-19-amine
CID 166032942
N-(5-tert-butyl-2-methylphenyl)-17-phenyl-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 166033300
N-[16,17-bis(4-tert-butylphenyl)-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaenyl]-N-(5-tert-butyl-2-methylphenyl)dibenzofuran-4-amine
CID 166032355

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2cc3c(cc2c1)-c1cc2ccc(N(c4ccccc4C)c4cc(C(C)(C)C)ccc4C)cc2cc1-3.
What is the InChIKey of 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?
The InChIKey is UCHDOCQQJZVOOX-APIFDNBSSA-N. The full InChI is InChI=1S/C50H40N2/c1-31-12-6-9-15-46(31)51(49-30-37(50(3,4)5)21-18-32(49)2)38-22-19-33-26-42-44(28-35(33)24-38)43-27-34-20-23-39(25-36(34)29-45(42)43)52-47-16-10-7-13-40(47)41-14-8-11-17-48(41)52/h6-30H,1-5H3/i7D,8D,10D,11D,13D,14D,16D,17D.
What are the key properties of 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?
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 has a molecular weight of 676.93 g/mol, XLogP of 14.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166032958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).