N,N-diphenyl-7-(3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaen-16-yl)dibenzothiophen-3-amine

C52H32N2S — CID 89341585

IUPACN,N-diphenyl-7-(3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaen-16-yl)dibenzothiophen-3-amine
SMILESc1ccc(N(c2ccccc2)c2ccc3c(c2)sc2cc(-c4ccc5ccc6c7c(ccc4c57)cc4c5ccccc5n(-c5ccccc5)c46)ccc23)cc1
InChIInChI=1S/C52H32N2S/c1-4-12-36(13-5-1)53(37-14-6-2-7-15-37)39-24-29-43-42-26-22-34(31-48(42)55-49(43)32-39)40-25-20-33-21-28-45-51-35(23-27-44(40)50(33)51)30-46-41-18-10-11-19-47(41)54(52(45)46)38-16-8-3-9-17-38/h1-32H
InChIKeyBBRGSNCRCSRYPV-UHFFFAOYSA-N
MW716.91 g/mol
LogP15.19
Rot. Bonds5

About N,N-diphenyl-7-(3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaen-16-yl)dibenzothiophen-3-amine

N,N-diphenyl-7-(3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaen-16-yl)dibenzothiophen-3-amine (PubChem CID 89341585) has the molecular formula C52H32N2S and a molecular weight of 716.91 g/mol. Its IUPAC name is N,N-diphenyl-7-(3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaen-16-yl)dibenzothiophen-3-amine.

Molecular Properties

Compound NameN,N-diphenyl-7-(3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaen-16-yl)dibenzothiophen-3-amine
PubChem CID89341585
Molecular FormulaC52H32N2S
Molecular Weight716.91 g/mol
Exact Mass716.23
IUPAC NameN,N-diphenyl-7-(3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaen-16-yl)dibenzothiophen-3-amine
SMILESc1ccc(N(c2ccccc2)c2ccc3c(c2)sc2cc(-c4ccc5ccc6c7c(ccc4c57)cc4c5ccccc5n(-c5ccccc5)c46)ccc23)cc1
InChIInChI=1S/C52H32N2S/c1-4-12-36(13-5-1)53(37-14-6-2-7-15-37)39-24-29-43-42-26-22-34(31-48(42)55-49(43)32-39)40-25-20-33-21-28-45-51-35(23-27-44(40)50(33)51)30-46-41-18-10-11-19-47(41)54(52(45)46)38-16-8-3-9-17-38/h1-32H
InChIKeyBBRGSNCRCSRYPV-UHFFFAOYSA-N
XLogP15.19
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.91
LogP ≤ 515.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N,N-diphenyl-7-(3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaen-16-yl)dibenzothiophen-3-amine with MolForge

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Related Compounds

4-phenyl-N-[4-(3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-18-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 89341685
9,9-dimethyl-N-phenyl-N-[4-(3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-18-yl)phenyl]fluoren-2-amine
CID 89341684
4-[3-(2,3,4,5,6-pentadeuteriophenyl)-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaen-16-yl]-N,N-diphenylaniline
CID 89341650
4-[3-(2,3,4,5,6-pentadeuteriophenyl)-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-18-yl]-N,N-diphenylaniline
CID 89341595
4-[7-(3,5-diphenylphenyl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15,17,19(23),20-undecaen-16-yl]-N,N-diphenylaniline
CID 89341653
7-phenyl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 168781883
N-dibenzothiophen-3-yl-11-phenyl-N-(3-phenylphenyl)benzo[a]carbazol-3-amine
CID 166847791
N,N-diphenyl-7-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-yl)phenanthren-2-amine
CID 87411950
N,N-diphenyl-8-(9-phenylcarbazol-2-yl)dibenzothiophen-3-amine
CID 145430526
7-(11-phenylbenzo[a]carbazol-5-yl)-N-(4-phenylphenyl)-N-(9,9'-spirobi[fluorene]-3-yl)dibenzothiophen-2-amine
CID 129180986
N-[4-(4-carbazol-9-ylphenyl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 155396635
4-(3-ethyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-18-yl)-N,N-diphenylaniline
CID 89341674

Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-7-(3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaen-16-yl)dibenzothiophen-3-amine?
The IUPAC name of N,N-diphenyl-7-(3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaen-16-yl)dibenzothiophen-3-amine (CID 89341585) is N,N-diphenyl-7-(3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaen-16-yl)dibenzothiophen-3-amine.
What is the SMILES notation for N,N-diphenyl-7-(3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaen-16-yl)dibenzothiophen-3-amine?
The canonical SMILES for N,N-diphenyl-7-(3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaen-16-yl)dibenzothiophen-3-amine is c1ccc(N(c2ccccc2)c2ccc3c(c2)sc2cc(-c4ccc5ccc6c7c(ccc4c57)cc4c5ccccc5n(-c5ccccc5)c46)ccc23)cc1.
What is the InChIKey of N,N-diphenyl-7-(3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaen-16-yl)dibenzothiophen-3-amine?
The InChIKey is BBRGSNCRCSRYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N2S/c1-4-12-36(13-5-1)53(37-14-6-2-7-15-37)39-24-29-43-42-26-22-34(31-48(42)55-49(43)32-39)40-25-20-33-21-28-45-51-35(23-27-44(40)50(33)51)30-46-41-18-10-11-19-47(41)54(52(45)46)38-16-8-3-9-17-38/h1-32H.
What are the key properties of N,N-diphenyl-7-(3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaen-16-yl)dibenzothiophen-3-amine?
N,N-diphenyl-7-(3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaen-16-yl)dibenzothiophen-3-amine has a molecular weight of 716.91 g/mol, XLogP of 15.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diphenyl-7-(3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaen-16-yl)dibenzothiophen-3-amine is sourced from PubChem (CID 89341585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).