N-[2-chloro-3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-5-methylphenyl]-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]naphthalen-1-amine

C61H51ClN4 — CID 176813346

IUPACN-[2-chloro-3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-5-methylphenyl]-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]naphthalen-1-amine
SMILESCc1cc(N(c2cccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2)c2cccc3ccccc23)c(Cl)c(N2c3ccccc3-n3c4ccccc4c4cccc2c43)c1
InChIInChI=1S/C61H51ClN4/c1-38-33-56(58(62)57(34-38)65-53-25-12-13-26-54(53)66-50-24-11-10-22-45(50)46-23-16-28-55(65)59(46)66)64(49-27-14-18-39-17-8-9-21-44(39)49)43-20-15-19-42(37-43)63-51-31-29-40(60(2,3)4)35-47(51)48-36-41(61(5,6)7)30-32-52(48)63/h8-37H,1-7H3
InChIKeyGQBFMAZFHXELFL-UHFFFAOYSA-N
MW875.56 g/mol
LogP17.84
Rot. Bonds5

About N-[2-chloro-3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-5-methylphenyl]-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]naphthalen-1-amine

N-[2-chloro-3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-5-methylphenyl]-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]naphthalen-1-amine (PubChem CID 176813346) has the molecular formula C61H51ClN4 and a molecular weight of 875.56 g/mol. Its IUPAC name is N-[2-chloro-3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-5-methylphenyl]-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]naphthalen-1-amine.

Molecular Properties

Compound NameN-[2-chloro-3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-5-methylphenyl]-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]naphthalen-1-amine
PubChem CID176813346
Molecular FormulaC61H51ClN4
Molecular Weight875.56 g/mol
Exact Mass874.38
IUPAC NameN-[2-chloro-3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-5-methylphenyl]-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]naphthalen-1-amine
SMILESCc1cc(N(c2cccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2)c2cccc3ccccc23)c(Cl)c(N2c3ccccc3-n3c4ccccc4c4cccc2c43)c1
InChIInChI=1S/C61H51ClN4/c1-38-33-56(58(62)57(34-38)65-53-25-12-13-26-54(53)66-50-24-11-10-22-45(50)46-23-16-28-55(65)59(46)66)64(49-27-14-18-39-17-8-9-21-44(39)49)43-20-15-19-42(37-43)63-51-31-29-40(60(2,3)4)35-47(51)48-36-41(61(5,6)7)30-32-52(48)63/h8-37H,1-7H3
InChIKeyGQBFMAZFHXELFL-UHFFFAOYSA-N
XLogP17.84
TPSA16.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.56
LogP ≤ 517.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[2-chloro-3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-5-methylphenyl]-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]naphthalen-1-amine with MolForge

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Related Compounds

2-chloro-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-5-methyl-N-(4-phenylphenyl)-3-(5,10,17-tritert-butyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-13-yl)aniline
CID 176813322
1-N,1-N-bis(4-tert-butylphenyl)-3-N-[2-chloro-5-methyl-3-(5,10,17-tritert-butyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-13-yl)phenyl]-3-N-(4-naphthalen-1-ylphenyl)benzene-1,3-diamine
CID 176813679
3-N-[5-tert-butyl-2-chloro-3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-1-N,1-N-bis(4-tert-butylphenyl)-3-N-(4-phenylphenyl)benzene-1,3-diamine
CID 176813561
1-N,3-N-bis(6-tert-butyl-9-phenylcarbazol-3-yl)-1-N,3-N-dinaphthalen-1-ylbenzene-1,3-diamine
CID 59816073
3-N,6-N-bis(6-tert-butyl-9-phenylcarbazol-3-yl)-3-N,6-N-dinaphthalen-1-yl-9-phenylcarbazole-3,6-diamine
CID 59132897
N-(4-tert-butylphenyl)-N-[2-chloro-3-(5,10-ditert-butyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-13-yl)-5-methylphenyl]-5-phenyl-1-benzothiophen-3-amine
CID 176813483
23-(3,6-ditert-butylcarbazol-9-yl)-29-methyl-26-naphthalen-1-yl-1,13,26-triaza-19-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7,9,11,14,16,18(32),20(25),21,23,27(33),28,30-pentadecaene
CID 176813426
6-tert-butyl-N-(9-naphthalen-2-ylcarbazol-3-yl)-N,9-diphenylcarbazol-3-amine;6-tert-butyl-N-naphthalen-1-yl-9-phenyl-N-(9-phenylcarbazol-3-yl)carbazol-3-amine;6-tert-butyl-N-naphthalen-2-yl-9-phenyl-N-(9-phenylcarbazol-3-yl)carbazol-3-amine;6-tert-butyl-9-naphthalen-1-yl-N-phenyl-N-(9-phenylcarbazol-3-yl)carbazol-3-amine;6-tert-butyl-9-naphthalen-2-yl-N-phenyl-N-(9-phenylcarbazol-3-yl)carbazol-3-amine;6-tert-butyl-N-phenyl-N-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazol-3-amine
CID 159911430
9-(3-methylphenyl)-N-[9-(3-methylphenyl)carbazol-3-yl]-N-naphthalen-1-ylcarbazol-3-amine
CID 148860377
3-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenylaniline
CID 175173187
1-N,3-N-bis(6-tert-butyl-9-naphthalen-1-ylcarbazol-3-yl)-3-N-naphthalen-1-yl-1-N-phenylbenzene-1,3-diamine
CID 88673327
1-N,1-N-bis(4-tert-butylphenyl)-3-N-[2-chloro-5-methyl-3-(5,10,17-tritert-butyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-13-yl)phenyl]-3-N-(4-dibenzofuran-4-ylphenyl)benzene-1,3-diamine
CID 176813389

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-5-methylphenyl]-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]naphthalen-1-amine?
The IUPAC name of N-[2-chloro-3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-5-methylphenyl]-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]naphthalen-1-amine (CID 176813346) is N-[2-chloro-3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-5-methylphenyl]-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]naphthalen-1-amine.
What is the SMILES notation for N-[2-chloro-3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-5-methylphenyl]-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]naphthalen-1-amine?
The canonical SMILES for N-[2-chloro-3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-5-methylphenyl]-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]naphthalen-1-amine is Cc1cc(N(c2cccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2)c2cccc3ccccc23)c(Cl)c(N2c3ccccc3-n3c4ccccc4c4cccc2c43)c1.
What is the InChIKey of N-[2-chloro-3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-5-methylphenyl]-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]naphthalen-1-amine?
The InChIKey is GQBFMAZFHXELFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H51ClN4/c1-38-33-56(58(62)57(34-38)65-53-25-12-13-26-54(53)66-50-24-11-10-22-45(50)46-23-16-28-55(65)59(46)66)64(49-27-14-18-39-17-8-9-21-44(39)49)43-20-15-19-42(37-43)63-51-31-29-40(60(2,3)4)35-47(51)48-36-41(61(5,6)7)30-32-52(48)63/h8-37H,1-7H3.
What are the key properties of N-[2-chloro-3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-5-methylphenyl]-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]naphthalen-1-amine?
N-[2-chloro-3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-5-methylphenyl]-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]naphthalen-1-amine has a molecular weight of 875.56 g/mol, XLogP of 17.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-5-methylphenyl]-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]naphthalen-1-amine is sourced from PubChem (CID 176813346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).