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

C46H28N2S — CID 137451719

IUPACN,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
SMILESc1ccc(N(c2ccccc2)c2cccc(-c3ccc4cc5sc6c7cc8ccccc8c8c9ccccc9n(c6c5cc4c3)c78)c2)cc1
InChIInChI=1S/C46H28N2S/c1-3-14-34(15-4-1)47(35-16-5-2-6-17-35)36-18-11-13-29(25-36)30-22-23-31-28-42-39(27-33(31)24-30)45-46(49-42)40-26-32-12-7-8-19-37(32)43-38-20-9-10-21-41(38)48(45)44(40)43/h1-28H
InChIKeyAHGMDXLBHLTHGG-UHFFFAOYSA-N
MW640.81 g/mol
LogP13.49
Rot. Bonds4

About N,N-diphenyl-3-(18-thia-1-azaoctacyclo[14.13.1.02,7.08,30.09,14.017,29.019,28.021,26]triaconta-2,4,6,8(30),9,11,13,15,17(29),19(28),20,22,24,26-tetradecaen-24-yl)aniline

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 (PubChem CID 137451719) 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[14.13.1.02,7.08,30.09,14.017,29.019,28.021,26]triaconta-2,4,6,8(30),9,11,13,15,17(29),19(28),20,22,24,26-tetradecaen-24-yl)aniline.

Molecular Properties

Compound NameN,N-diphenyl-3-(18-thia-1-azaoctacyclo[14.13.1.02,7.08,30.09,14.017,29.019,28.021,26]triaconta-2,4,6,8(30),9,11,13,15,17(29),19(28),20,22,24,26-tetradecaen-24-yl)aniline
PubChem CID137451719
Molecular FormulaC46H28N2S
Molecular Weight640.81 g/mol
Exact Mass640.20
IUPAC NameN,N-diphenyl-3-(18-thia-1-azaoctacyclo[14.13.1.02,7.08,30.09,14.017,29.019,28.021,26]triaconta-2,4,6,8(30),9,11,13,15,17(29),19(28),20,22,24,26-tetradecaen-24-yl)aniline
SMILESc1ccc(N(c2ccccc2)c2cccc(-c3ccc4cc5sc6c7cc8ccccc8c8c9ccccc9n(c6c5cc4c3)c78)c2)cc1
InChIInChI=1S/C46H28N2S/c1-3-14-34(15-4-1)47(35-16-5-2-6-17-35)36-18-11-13-29(25-36)30-22-23-31-28-42-39(27-33(31)24-30)45-46(49-42)40-26-32-12-7-8-19-37(32)43-38-20-9-10-21-41(38)48(45)44(40)43/h1-28H
InChIKeyAHGMDXLBHLTHGG-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[14.13.1.02,7.08,30.09,14.017,29.019,28.021,26]triaconta-2,4,6,8(30),9,11,13,15,17(29),19(28),20,22,24,26-tetradecaen-24-yl)aniline with MolForge

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Related Compounds

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
3-dibenzothiophen-3-yl-N-(4-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)aniline
CID 168767536
N-(4-dibenzothiophen-3-ylphenyl)-3-(6-naphthalen-2-ylnaphthalen-2-yl)-N-phenylaniline
CID 174257627
27,27-dimethyl-6-N,6-N,24-N,24-N-tetrakis(3-phenylphenyl)-9-thia-1-azaoctacyclo[17.9.1.02,10.03,8.011,29.013,18.020,28.021,26]nonacosa-2(10),3(8),4,6,11,13,15,17,19(29),20(28),21(26),22,24-tridecaene-6,24-diamine
CID 166048761
7-N,7-N,23-N,23-N-tetraphenyl-13-thia-15-azaheptacyclo[13.10.1.02,14.03,12.05,10.016,21.022,26]hexacosa-1(26),2(14),3(12),4,6,8,10,16,18,20,22,24-dodecaene-7,23-diamine
CID 164957633
N-(4-benzo[c]carbazol-7-ylphenyl)-3-naphthalen-2-yl-N-phenylaniline
CID 138468062
N-(3-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine
CID 170037373
N-(4-carbazol-9-ylphenyl)-3-naphthalen-2-yl-N-phenylaniline
CID 135164563
N-(4-naphthalen-2-ylphenyl)-N-(3-phenanthren-9-ylphenyl)naphtho[2,3-b][1]benzothiol-3-amine
CID 169007183
N-benzo[g]phenanthren-3-yl-N-(3-phenylphenyl)naphtho[2,3-b][1]benzothiol-4-amine
CID 167183386
13-tert-butyl-6-N,6-N,21-N,21-N-tetraphenyl-9-thia-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.018,23]hexacosa-2(10),3(8),4,6,11,13,15(26),16(25),17,19,21,23-dodecaene-6,21-diamine
CID 166048690
N-(4-benzo[c]phenanthren-5-ylphenyl)-N-(3-phenylphenyl)naphtho[2,3-b][1]benzothiol-9-amine
CID 167184454

Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-3-(18-thia-1-azaoctacyclo[14.13.1.02,7.08,30.09,14.017,29.019,28.021,26]triaconta-2,4,6,8(30),9,11,13,15,17(29),19(28),20,22,24,26-tetradecaen-24-yl)aniline?
The IUPAC name of N,N-diphenyl-3-(18-thia-1-azaoctacyclo[14.13.1.02,7.08,30.09,14.017,29.019,28.021,26]triaconta-2,4,6,8(30),9,11,13,15,17(29),19(28),20,22,24,26-tetradecaen-24-yl)aniline (CID 137451719) is 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.
What is the SMILES notation for N,N-diphenyl-3-(18-thia-1-azaoctacyclo[14.13.1.02,7.08,30.09,14.017,29.019,28.021,26]triaconta-2,4,6,8(30),9,11,13,15,17(29),19(28),20,22,24,26-tetradecaen-24-yl)aniline?
The canonical SMILES for N,N-diphenyl-3-(18-thia-1-azaoctacyclo[14.13.1.02,7.08,30.09,14.017,29.019,28.021,26]triaconta-2,4,6,8(30),9,11,13,15,17(29),19(28),20,22,24,26-tetradecaen-24-yl)aniline is c1ccc(N(c2ccccc2)c2cccc(-c3ccc4cc5sc6c7cc8ccccc8c8c9ccccc9n(c6c5cc4c3)c78)c2)cc1.
What is the InChIKey of N,N-diphenyl-3-(18-thia-1-azaoctacyclo[14.13.1.02,7.08,30.09,14.017,29.019,28.021,26]triaconta-2,4,6,8(30),9,11,13,15,17(29),19(28),20,22,24,26-tetradecaen-24-yl)aniline?
The InChIKey is AHGMDXLBHLTHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N2S/c1-3-14-34(15-4-1)47(35-16-5-2-6-17-35)36-18-11-13-29(25-36)30-22-23-31-28-42-39(27-33(31)24-30)45-46(49-42)40-26-32-12-7-8-19-37(32)43-38-20-9-10-21-41(38)48(45)44(40)43/h1-28H.
What are the key properties of N,N-diphenyl-3-(18-thia-1-azaoctacyclo[14.13.1.02,7.08,30.09,14.017,29.019,28.021,26]triaconta-2,4,6,8(30),9,11,13,15,17(29),19(28),20,22,24,26-tetradecaen-24-yl)aniline?
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 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[14.13.1.02,7.08,30.09,14.017,29.019,28.021,26]triaconta-2,4,6,8(30),9,11,13,15,17(29),19(28),20,22,24,26-tetradecaen-24-yl)aniline is sourced from PubChem (CID 137451719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).