N,N-diphenyl-3-(18-thia-1-azaoctacyclo[14.13.1.02,7.08,30.09,14.017,29.019,28.022,27]triaconta-2,4,6,8(30),9,11,13,15,17(29),19(28),20,22,24,26-tetradecaen-20-yl)aniline

C46H28N2S — CID 137451730

IUPACN,N-diphenyl-3-(18-thia-1-azaoctacyclo[14.13.1.02,7.08,30.09,14.017,29.019,28.022,27]triaconta-2,4,6,8(30),9,11,13,15,17(29),19(28),20,22,24,26-tetradecaen-20-yl)aniline
SMILESc1ccc(N(c2ccccc2)c2cccc(-c3cc4ccccc4c4c3sc3c5cc6ccccc6c6c7ccccc7n(c56)c34)c2)cc1
InChIInChI=1S/C46H28N2S/c1-3-17-32(18-4-1)47(33-19-5-2-6-20-33)34-21-13-16-29(26-34)38-27-30-14-8-10-23-36(30)42-44-46(49-45(38)42)39-28-31-15-7-9-22-35(31)41-37-24-11-12-25-40(37)48(44)43(39)41/h1-28H
InChIKeyUEHCYWGXASMWPO-UHFFFAOYSA-N
MW640.81 g/mol
LogP13.49
Rot. Bonds4

About N,N-diphenyl-3-(18-thia-1-azaoctacyclo[14.13.1.02,7.08,30.09,14.017,29.019,28.022,27]triaconta-2,4,6,8(30),9,11,13,15,17(29),19(28),20,22,24,26-tetradecaen-20-yl)aniline

N,N-diphenyl-3-(18-thia-1-azaoctacyclo[14.13.1.02,7.08,30.09,14.017,29.019,28.022,27]triaconta-2,4,6,8(30),9,11,13,15,17(29),19(28),20,22,24,26-tetradecaen-20-yl)aniline (PubChem CID 137451730) has the molecular formula C46H28N2S and a molecular weight of 640.81 g/mol. Its IUPAC name is N,N-diphenyl-3-(18-thia-1-azaoctacyclo[14.13.1.02,7.08,30.09,14.017,29.019,28.022,27]triaconta-2,4,6,8(30),9,11,13,15,17(29),19(28),20,22,24,26-tetradecaen-20-yl)aniline.

Molecular Properties

Compound NameN,N-diphenyl-3-(18-thia-1-azaoctacyclo[14.13.1.02,7.08,30.09,14.017,29.019,28.022,27]triaconta-2,4,6,8(30),9,11,13,15,17(29),19(28),20,22,24,26-tetradecaen-20-yl)aniline
PubChem CID137451730
Molecular FormulaC46H28N2S
Molecular Weight640.81 g/mol
Exact Mass640.20
IUPAC NameN,N-diphenyl-3-(18-thia-1-azaoctacyclo[14.13.1.02,7.08,30.09,14.017,29.019,28.022,27]triaconta-2,4,6,8(30),9,11,13,15,17(29),19(28),20,22,24,26-tetradecaen-20-yl)aniline
SMILESc1ccc(N(c2ccccc2)c2cccc(-c3cc4ccccc4c4c3sc3c5cc6ccccc6c6c7ccccc7n(c56)c34)c2)cc1
InChIInChI=1S/C46H28N2S/c1-3-17-32(18-4-1)47(33-19-5-2-6-20-33)34-21-13-16-29(26-34)38-27-30-14-8-10-23-36(30)42-44-46(49-45(38)42)39-28-31-15-7-9-22-35(31)41-37-24-11-12-25-40(37)48(44)43(39)41/h1-28H
InChIKeyUEHCYWGXASMWPO-UHFFFAOYSA-N
XLogP13.49
TPSA7.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.81
LogP ≤ 513.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N,N-diphenyl-3-(18-thia-1-azaoctacyclo[14.13.1.02,7.08,30.09,14.017,29.019,28.022,27]triaconta-2,4,6,8(30),9,11,13,15,17(29),19(28),20,22,24,26-tetradecaen-20-yl)aniline 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

N,N-diphenyl-3-(18-thia-1-azaoctacyclo[14.13.1.02,7.08,30.09,14.017,29.019,28.021,26]triaconta-2,4,6,8(30),9,11,13,15,17(29),19(28),20,22,24,26-tetradecaen-24-yl)aniline
CID 137451719
3-phenanthren-9-yl-N-(3-phenanthren-9-ylphenyl)-N-phenylaniline
CID 142614567
N-phenyl-N-[3-(2-phenylphenyl)phenyl]-1-azahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16(21),17,19-undecaen-20-amine
CID 154936826
3-phenanthren-9-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline
CID 142614555
5-N,5-N,28-N,28-N-tetraphenyl-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10,12,14,16,18,20,22,25(30),26,28-pentadecaene-5,28-diamine
CID 176726932
N-[3-(6-phenyldibenzothiophen-4-yl)phenyl]-N-(4-phenylphenyl)naphthalen-2-amine
CID 121296524
3-(7-phenylbenzo[c]carbazol-11-yl)-N-(4-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 166660559
N-[4-(3,5-diphenylphenyl)phenyl]-3-(7-phenylbenzo[c]carbazol-11-yl)-N-(4-phenylphenyl)aniline
CID 166660549
N-(4-naphthalen-1-ylphenyl)-N-phenyl-3-(7-phenylbenzo[c]carbazol-11-yl)aniline
CID 167195951
N,N-bis(4-phenanthren-9-ylphenyl)-3-(9-phenylcarbazol-4-yl)aniline
CID 167195296
N-[4-(3,5-diphenylphenyl)phenyl]-N-phenyl-3-(11-phenylbenzo[a]carbazol-6-yl)aniline
CID 166660311
N-(4-phenanthren-2-ylphenyl)-N-phenyl-3-(7-phenylbenzo[c]carbazol-11-yl)aniline
CID 167196251

Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-3-(18-thia-1-azaoctacyclo[14.13.1.02,7.08,30.09,14.017,29.019,28.022,27]triaconta-2,4,6,8(30),9,11,13,15,17(29),19(28),20,22,24,26-tetradecaen-20-yl)aniline?
The IUPAC name of N,N-diphenyl-3-(18-thia-1-azaoctacyclo[14.13.1.02,7.08,30.09,14.017,29.019,28.022,27]triaconta-2,4,6,8(30),9,11,13,15,17(29),19(28),20,22,24,26-tetradecaen-20-yl)aniline (CID 137451730) is N,N-diphenyl-3-(18-thia-1-azaoctacyclo[14.13.1.02,7.08,30.09,14.017,29.019,28.022,27]triaconta-2,4,6,8(30),9,11,13,15,17(29),19(28),20,22,24,26-tetradecaen-20-yl)aniline.
What is the SMILES notation for N,N-diphenyl-3-(18-thia-1-azaoctacyclo[14.13.1.02,7.08,30.09,14.017,29.019,28.022,27]triaconta-2,4,6,8(30),9,11,13,15,17(29),19(28),20,22,24,26-tetradecaen-20-yl)aniline?
The canonical SMILES for N,N-diphenyl-3-(18-thia-1-azaoctacyclo[14.13.1.02,7.08,30.09,14.017,29.019,28.022,27]triaconta-2,4,6,8(30),9,11,13,15,17(29),19(28),20,22,24,26-tetradecaen-20-yl)aniline is c1ccc(N(c2ccccc2)c2cccc(-c3cc4ccccc4c4c3sc3c5cc6ccccc6c6c7ccccc7n(c56)c34)c2)cc1.
What is the InChIKey of N,N-diphenyl-3-(18-thia-1-azaoctacyclo[14.13.1.02,7.08,30.09,14.017,29.019,28.022,27]triaconta-2,4,6,8(30),9,11,13,15,17(29),19(28),20,22,24,26-tetradecaen-20-yl)aniline?
The InChIKey is UEHCYWGXASMWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N2S/c1-3-17-32(18-4-1)47(33-19-5-2-6-20-33)34-21-13-16-29(26-34)38-27-30-14-8-10-23-36(30)42-44-46(49-45(38)42)39-28-31-15-7-9-22-35(31)41-37-24-11-12-25-40(37)48(44)43(39)41/h1-28H.
What are the key properties of N,N-diphenyl-3-(18-thia-1-azaoctacyclo[14.13.1.02,7.08,30.09,14.017,29.019,28.022,27]triaconta-2,4,6,8(30),9,11,13,15,17(29),19(28),20,22,24,26-tetradecaen-20-yl)aniline?
N,N-diphenyl-3-(18-thia-1-azaoctacyclo[14.13.1.02,7.08,30.09,14.017,29.019,28.022,27]triaconta-2,4,6,8(30),9,11,13,15,17(29),19(28),20,22,24,26-tetradecaen-20-yl)aniline has a molecular weight of 640.81 g/mol, XLogP of 13.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diphenyl-3-(18-thia-1-azaoctacyclo[14.13.1.02,7.08,30.09,14.017,29.019,28.022,27]triaconta-2,4,6,8(30),9,11,13,15,17(29),19(28),20,22,24,26-tetradecaen-20-yl)aniline is sourced from PubChem (CID 137451730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).