5-tert-butyl-1-N,3-N-bis(4-tert-butylphenyl)-2-chloro-3-N-[9-(3-chlorophenyl)-6-methylcarbazol-2-yl]benzene-1,3-diamine

C49H51Cl2N3 — CID 176885566

IUPAC5-tert-butyl-1-N,3-N-bis(4-tert-butylphenyl)-2-chloro-3-N-[9-(3-chlorophenyl)-6-methylcarbazol-2-yl]benzene-1,3-diamine
SMILESCc1ccc2c(c1)c1ccc(N(c3ccc(C(C)(C)C)cc3)c3cc(C(C)(C)C)cc(Nc4ccc(C(C)(C)C)cc4)c3Cl)cc1n2-c1cccc(Cl)c1
InChIInChI=1S/C49H51Cl2N3/c1-31-14-25-43-41(26-31)40-24-23-39(30-44(40)54(43)38-13-11-12-35(50)29-38)53(37-21-17-33(18-22-37)48(5,6)7)45-28-34(49(8,9)10)27-42(46(45)51)52-36-19-15-32(16-20-36)47(2,3)4/h11-30,52H,1-10H3
InChIKeyNMPJDVSFTVDMKP-UHFFFAOYSA-N
MW752.87 g/mol
LogP15.50
Rot. Bonds6

About 5-tert-butyl-1-N,3-N-bis(4-tert-butylphenyl)-2-chloro-3-N-[9-(3-chlorophenyl)-6-methylcarbazol-2-yl]benzene-1,3-diamine

5-tert-butyl-1-N,3-N-bis(4-tert-butylphenyl)-2-chloro-3-N-[9-(3-chlorophenyl)-6-methylcarbazol-2-yl]benzene-1,3-diamine (PubChem CID 176885566) has the molecular formula C49H51Cl2N3 and a molecular weight of 752.87 g/mol. Its IUPAC name is 5-tert-butyl-1-N,3-N-bis(4-tert-butylphenyl)-2-chloro-3-N-[9-(3-chlorophenyl)-6-methylcarbazol-2-yl]benzene-1,3-diamine.

Molecular Properties

Compound Name5-tert-butyl-1-N,3-N-bis(4-tert-butylphenyl)-2-chloro-3-N-[9-(3-chlorophenyl)-6-methylcarbazol-2-yl]benzene-1,3-diamine
PubChem CID176885566
Molecular FormulaC49H51Cl2N3
Molecular Weight752.87 g/mol
Exact Mass751.35
IUPAC Name5-tert-butyl-1-N,3-N-bis(4-tert-butylphenyl)-2-chloro-3-N-[9-(3-chlorophenyl)-6-methylcarbazol-2-yl]benzene-1,3-diamine
SMILESCc1ccc2c(c1)c1ccc(N(c3ccc(C(C)(C)C)cc3)c3cc(C(C)(C)C)cc(Nc4ccc(C(C)(C)C)cc4)c3Cl)cc1n2-c1cccc(Cl)c1
InChIInChI=1S/C49H51Cl2N3/c1-31-14-25-43-41(26-31)40-24-23-39(30-44(40)54(43)38-13-11-12-35(50)29-38)53(37-21-17-33(18-22-37)48(5,6)7)45-28-34(49(8,9)10)27-42(46(45)51)52-36-19-15-32(16-20-36)47(2,3)4/h11-30,52H,1-10H3
InChIKeyNMPJDVSFTVDMKP-UHFFFAOYSA-N
XLogP15.50
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.87
LogP ≤ 515.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-N-[5-tert-butyl-3-(4-tert-butylanilino)-2-chlorophenyl]-4-N-(4-tert-butylphenyl)-1-N,1-N-bis(4-methylphenyl)dibenzothiophene-1,4-diamine
CID 174266433
N-(4-tert-butylphenyl)-N,9-diphenylcarbazol-2-amine
CID 167340371
3-N,3-N-bis(4-tert-butylphenyl)-2-chloro-1-N,1-N-bis(4-methylphenyl)benzene-1,3-diamine
CID 142466948
4-N,9-N-bis(4-bromophenyl)-4-N,9-N-bis[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-7-phenylbenzo[g]carbazole-4,9-diamine
CID 129037843
3-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenylaniline
CID 175173187
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
6-N,18-N-bis[9-(3,5-ditert-butylphenyl)-6-methylcarbazol-2-yl]-6-N,18-N-diphenyl-9,21-dioxahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene-6,18-diamine
CID 156529399
2-chloro-1-N,3-N-diphenyl-1-N-[3-(N-phenylanilino)phenyl]-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine
CID 118220371
9-(3-methylphenyl)-N-[9-(3-methylphenyl)carbazol-3-yl]-N-naphthalen-1-ylcarbazol-3-amine
CID 148860377
N-(2-chlorophenyl)-N,9-diphenylcarbazol-2-amine;N-(3-chlorophenyl)-N,9-diphenylcarbazol-2-amine;N-(4-chlorophenyl)-N,9-diphenylcarbazol-2-amine;N-(4-chlorophenyl)-9-phenyl-N-(3-phenylphenyl)carbazol-2-amine;N-(4-chlorophenyl)-9-phenyl-N-(4-phenylphenyl)carbazol-2-amine
CID 164977303
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
3-N,8-N-bis(4-tert-butylphenyl)-5-(3,5-dimethylphenyl)-3-N,8-N-diphenylbenzo[b]carbazole-3,8-diamine
CID 139573418

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-N,3-N-bis(4-tert-butylphenyl)-2-chloro-3-N-[9-(3-chlorophenyl)-6-methylcarbazol-2-yl]benzene-1,3-diamine?
The IUPAC name of 5-tert-butyl-1-N,3-N-bis(4-tert-butylphenyl)-2-chloro-3-N-[9-(3-chlorophenyl)-6-methylcarbazol-2-yl]benzene-1,3-diamine (CID 176885566) is 5-tert-butyl-1-N,3-N-bis(4-tert-butylphenyl)-2-chloro-3-N-[9-(3-chlorophenyl)-6-methylcarbazol-2-yl]benzene-1,3-diamine.
What is the SMILES notation for 5-tert-butyl-1-N,3-N-bis(4-tert-butylphenyl)-2-chloro-3-N-[9-(3-chlorophenyl)-6-methylcarbazol-2-yl]benzene-1,3-diamine?
The canonical SMILES for 5-tert-butyl-1-N,3-N-bis(4-tert-butylphenyl)-2-chloro-3-N-[9-(3-chlorophenyl)-6-methylcarbazol-2-yl]benzene-1,3-diamine is Cc1ccc2c(c1)c1ccc(N(c3ccc(C(C)(C)C)cc3)c3cc(C(C)(C)C)cc(Nc4ccc(C(C)(C)C)cc4)c3Cl)cc1n2-c1cccc(Cl)c1.
What is the InChIKey of 5-tert-butyl-1-N,3-N-bis(4-tert-butylphenyl)-2-chloro-3-N-[9-(3-chlorophenyl)-6-methylcarbazol-2-yl]benzene-1,3-diamine?
The InChIKey is NMPJDVSFTVDMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H51Cl2N3/c1-31-14-25-43-41(26-31)40-24-23-39(30-44(40)54(43)38-13-11-12-35(50)29-38)53(37-21-17-33(18-22-37)48(5,6)7)45-28-34(49(8,9)10)27-42(46(45)51)52-36-19-15-32(16-20-36)47(2,3)4/h11-30,52H,1-10H3.
What are the key properties of 5-tert-butyl-1-N,3-N-bis(4-tert-butylphenyl)-2-chloro-3-N-[9-(3-chlorophenyl)-6-methylcarbazol-2-yl]benzene-1,3-diamine?
5-tert-butyl-1-N,3-N-bis(4-tert-butylphenyl)-2-chloro-3-N-[9-(3-chlorophenyl)-6-methylcarbazol-2-yl]benzene-1,3-diamine has a molecular weight of 752.87 g/mol, XLogP of 15.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-N,3-N-bis(4-tert-butylphenyl)-2-chloro-3-N-[9-(3-chlorophenyl)-6-methylcarbazol-2-yl]benzene-1,3-diamine is sourced from PubChem (CID 176885566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).