5-(23-azahexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaen-23-yl)-3-bromo-N,N-bis(4-tert-butylphenyl)-2-chloroaniline

C48H40BrClN2 — CID 176826195

IUPAC5-(23-azahexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaen-23-yl)-3-bromo-N,N-bis(4-tert-butylphenyl)-2-chloroaniline
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc(-n3c4cccc5c4c4c(cccc43)-c3cccc4cccc-5c34)cc(Br)c2Cl)cc1
InChIInChI=1S/C48H40BrClN2/c1-47(2,3)30-19-23-32(24-20-30)51(33-25-21-31(22-26-33)48(4,5)6)42-28-34(27-39(49)46(42)50)52-40-17-9-15-37-35-13-7-11-29-12-8-14-36(43(29)35)38-16-10-18-41(52)45(38)44(37)40/h7-28H,1-6H3
InChIKeyQEYOUVSANJVZBU-UHFFFAOYSA-N
MW760.22 g/mol
LogP15.06
Rot. Bonds4

About 5-(23-azahexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaen-23-yl)-3-bromo-N,N-bis(4-tert-butylphenyl)-2-chloroaniline

5-(23-azahexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaen-23-yl)-3-bromo-N,N-bis(4-tert-butylphenyl)-2-chloroaniline (PubChem CID 176826195) has the molecular formula C48H40BrClN2 and a molecular weight of 760.22 g/mol. Its IUPAC name is 5-(23-azahexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaen-23-yl)-3-bromo-N,N-bis(4-tert-butylphenyl)-2-chloroaniline.

Molecular Properties

Compound Name5-(23-azahexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaen-23-yl)-3-bromo-N,N-bis(4-tert-butylphenyl)-2-chloroaniline
PubChem CID176826195
Molecular FormulaC48H40BrClN2
Molecular Weight760.22 g/mol
Exact Mass758.21
IUPAC Name5-(23-azahexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaen-23-yl)-3-bromo-N,N-bis(4-tert-butylphenyl)-2-chloroaniline
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc(-n3c4cccc5c4c4c(cccc43)-c3cccc4cccc-5c34)cc(Br)c2Cl)cc1
InChIInChI=1S/C48H40BrClN2/c1-47(2,3)30-19-23-32(24-20-30)51(33-25-21-31(22-26-33)48(4,5)6)42-28-34(27-39(49)46(42)50)52-40-17-9-15-37-35-13-7-11-29-12-8-14-36(43(29)35)38-16-10-18-41(52)45(38)44(37)40/h7-28H,1-6H3
InChIKeyQEYOUVSANJVZBU-UHFFFAOYSA-N
XLogP15.06
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.22
LogP ≤ 515.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-(23-azahexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaen-23-yl)-3-bromo-N,N-bis(4-tert-butylphenyl)-2-chloroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(23-azahexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaen-23-yl)-N,N-bis(4-tert-butylphenyl)-2-chloro-3-(3,6-ditert-butylcarbazol-9-yl)aniline
CID 176826125
N-(4-tert-butylphenyl)-2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-[3-(9-phenylcarbazol-4-yl)phenyl]aniline
CID 170298373
3-bromo-N-(4-tert-butyl-2-pyren-2-ylphenyl)-2,5-dichloro-N-(4-phenylphenyl)aniline
CID 177085454
5-carbazol-9-yl-2-chloro-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;9-(3,5-dibromo-4-chlorophenyl)carbazole;molecular hydrogen;hydroiodide
CID 157152837
3,6-ditert-butyl-9-(3,5-dibromo-4-chlorophenyl)carbazole
CID 166581837
4-tert-butyl-2-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline
CID 170297188
N-[2-(4-tert-butylphenyl)phenyl]-9-phenyl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]carbazol-2-amine
CID 170297134
N-(4-tert-butylphenyl)-N-[2-(9-phenylcarbazol-1-yl)phenyl]-2-(8-phenylnaphthalen-1-yl)aniline
CID 170297506
1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)pyrene-1,3-diamine
CID 146497193
N-(4-tert-butylphenyl)-2-phenyl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline
CID 170288466
1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)-2-chloro-5-fluorobenzene-1,3-diamine
CID 176826203
3-N,3-N-bis(4-tert-butylphenyl)-2-chloro-1-N,1-N-bis(4-methylphenyl)benzene-1,3-diamine
CID 142466948

Frequently Asked Questions

What is the IUPAC name of 5-(23-azahexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaen-23-yl)-3-bromo-N,N-bis(4-tert-butylphenyl)-2-chloroaniline?
The IUPAC name of 5-(23-azahexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaen-23-yl)-3-bromo-N,N-bis(4-tert-butylphenyl)-2-chloroaniline (CID 176826195) is 5-(23-azahexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaen-23-yl)-3-bromo-N,N-bis(4-tert-butylphenyl)-2-chloroaniline.
What is the SMILES notation for 5-(23-azahexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaen-23-yl)-3-bromo-N,N-bis(4-tert-butylphenyl)-2-chloroaniline?
The canonical SMILES for 5-(23-azahexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaen-23-yl)-3-bromo-N,N-bis(4-tert-butylphenyl)-2-chloroaniline is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc(-n3c4cccc5c4c4c(cccc43)-c3cccc4cccc-5c34)cc(Br)c2Cl)cc1.
What is the InChIKey of 5-(23-azahexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaen-23-yl)-3-bromo-N,N-bis(4-tert-butylphenyl)-2-chloroaniline?
The InChIKey is QEYOUVSANJVZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H40BrClN2/c1-47(2,3)30-19-23-32(24-20-30)51(33-25-21-31(22-26-33)48(4,5)6)42-28-34(27-39(49)46(42)50)52-40-17-9-15-37-35-13-7-11-29-12-8-14-36(43(29)35)38-16-10-18-41(52)45(38)44(37)40/h7-28H,1-6H3.
What are the key properties of 5-(23-azahexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaen-23-yl)-3-bromo-N,N-bis(4-tert-butylphenyl)-2-chloroaniline?
5-(23-azahexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaen-23-yl)-3-bromo-N,N-bis(4-tert-butylphenyl)-2-chloroaniline has a molecular weight of 760.22 g/mol, XLogP of 15.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(23-azahexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaen-23-yl)-3-bromo-N,N-bis(4-tert-butylphenyl)-2-chloroaniline is sourced from PubChem (CID 176826195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).