N-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-N-(4-naphthalen-2-ylphenyl)dibenzothiophen-2-amine

C56H33NS — CID 167413102

IUPACN-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-N-(4-naphthalen-2-ylphenyl)dibenzothiophen-2-amine
SMILESc1ccc2cc(-c3ccc(N(c4ccc5sc6ccccc6c5c4)c4cc5ccc6cccc7c8cccc9ccc%10cccc(c(c4)c5c67)c%10c98)cc3)ccc2c1
InChIInChI=1S/C56H33NS/c1-2-9-39-30-40(22-18-34(39)8-1)35-24-26-42(27-25-35)57(43-28-29-52-49(32-43)45-13-3-4-17-51(45)58-52)44-31-41-23-21-38-11-6-15-47-46-14-5-10-36-19-20-37-12-7-16-48(55(37)53(36)46)50(33-44)56(41)54(38)47/h1-33H/b47-46-,50-48-
InChIKeyOKQIOUDZJFAZKO-LVNYTZHFSA-N
MW751.95 g/mol
LogP16.70
Rot. Bonds4

About N-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-N-(4-naphthalen-2-ylphenyl)dibenzothiophen-2-amine

N-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-N-(4-naphthalen-2-ylphenyl)dibenzothiophen-2-amine (PubChem CID 167413102) has the molecular formula C56H33NS and a molecular weight of 751.95 g/mol. Its IUPAC name is N-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-N-(4-naphthalen-2-ylphenyl)dibenzothiophen-2-amine.

Molecular Properties

Compound NameN-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-N-(4-naphthalen-2-ylphenyl)dibenzothiophen-2-amine
PubChem CID167413102
Molecular FormulaC56H33NS
Molecular Weight751.95 g/mol
Exact Mass751.23
IUPAC NameN-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-N-(4-naphthalen-2-ylphenyl)dibenzothiophen-2-amine
SMILESc1ccc2cc(-c3ccc(N(c4ccc5sc6ccccc6c5c4)c4cc5ccc6cccc7c8cccc9ccc%10cccc(c(c4)c5c67)c%10c98)cc3)ccc2c1
InChIInChI=1S/C56H33NS/c1-2-9-39-30-40(22-18-34(39)8-1)35-24-26-42(27-25-35)57(43-28-29-52-49(32-43)45-13-3-4-17-51(45)58-52)44-31-41-23-21-38-11-6-15-47-46-14-5-10-36-19-20-37-12-7-16-48(55(37)53(36)46)50(33-44)56(41)54(38)47/h1-33H/b47-46-,50-48-
InChIKeyOKQIOUDZJFAZKO-LVNYTZHFSA-N
XLogP16.70
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.95
LogP ≤ 516.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-N-(4-naphthalen-2-ylphenyl)dibenzothiophen-2-amine with MolForge

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Related Compounds

N-naphthalen-2-yl-N-[6-(4-naphthalen-2-ylphenyl)naphthalen-2-yl]dibenzothiophen-2-amine
CID 174256490
N-naphthalen-2-yl-N-[4-(3-phenylphenyl)phenyl]dibenzothiophen-2-amine
CID 118405870
N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(3-naphthalen-2-ylphenyl)phenyl]dibenzothiophen-2-amine
CID 166565819
N-(3,5-diphenylphenyl)-N-[4-(3-naphthalen-2-ylphenyl)phenyl]dibenzothiophen-2-amine
CID 166566179
N,N-bis(4-dibenzothiophen-2-ylphenyl)-3-naphthalen-2-ylaniline
CID 163723915
N-(4-naphthalen-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaen-4-amine
CID 167411387
N-(3-dibenzothiophen-3-ylphenyl)-N-(4-naphthalen-2-ylphenyl)dibenzothiophen-2-amine
CID 168767046
3-N-(4-dibenzothiophen-2-ylphenyl)-3-N-naphthalen-2-yl-1-N,5-N-diphenyl-1-N,5-N-bis(4-phenylphenyl)benzene-1,3,5-triamine
CID 118604927
N-naphthalen-2-yl-N-[6-(4-naphthalen-2-ylphenyl)naphthalen-2-yl]dibenzothiophen-3-amine
CID 174256597
7-N-[3-(N-dibenzothiophen-2-ylanilino)phenyl]-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine;2-N,7-N-dinaphthalen-2-yl-2-N-phenyl-7-N-[3-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]dibenzothiophene-2,7-diamine;2-N,2-N-diphenyl-7-N-[3-(N-phenylanilino)phenyl]-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine
CID 161361054
N-[3-(5-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 177100484
N-(4-naphthalen-2-ylphenyl)-N-phenanthren-3-yldibenzothiophen-3-amine
CID 168809897

Frequently Asked Questions

What is the IUPAC name of N-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-N-(4-naphthalen-2-ylphenyl)dibenzothiophen-2-amine?
The IUPAC name of N-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-N-(4-naphthalen-2-ylphenyl)dibenzothiophen-2-amine (CID 167413102) is N-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-N-(4-naphthalen-2-ylphenyl)dibenzothiophen-2-amine.
What is the SMILES notation for N-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-N-(4-naphthalen-2-ylphenyl)dibenzothiophen-2-amine?
The canonical SMILES for N-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-N-(4-naphthalen-2-ylphenyl)dibenzothiophen-2-amine is c1ccc2cc(-c3ccc(N(c4ccc5sc6ccccc6c5c4)c4cc5ccc6cccc7c8cccc9ccc%10cccc(c(c4)c5c67)c%10c98)cc3)ccc2c1.
What is the InChIKey of N-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-N-(4-naphthalen-2-ylphenyl)dibenzothiophen-2-amine?
The InChIKey is OKQIOUDZJFAZKO-LVNYTZHFSA-N. The full InChI is InChI=1S/C56H33NS/c1-2-9-39-30-40(22-18-34(39)8-1)35-24-26-42(27-25-35)57(43-28-29-52-49(32-43)45-13-3-4-17-51(45)58-52)44-31-41-23-21-38-11-6-15-47-46-14-5-10-36-19-20-37-12-7-16-48(55(37)53(36)46)50(33-44)56(41)54(38)47/h1-33H/b47-46-,50-48-.
What are the key properties of N-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-N-(4-naphthalen-2-ylphenyl)dibenzothiophen-2-amine?
N-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-N-(4-naphthalen-2-ylphenyl)dibenzothiophen-2-amine has a molecular weight of 751.95 g/mol, XLogP of 16.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-N-(4-naphthalen-2-ylphenyl)dibenzothiophen-2-amine is sourced from PubChem (CID 167413102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).