3-(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,N-bis(4-phenylphenyl)aniline

C58H37N — CID 167410735

IUPAC3-(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,N-bis(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccc(-c4cc5ccc6cccc7c8cccc9ccc%10cccc(c(c4)c5c67)c%10c98)c3)cc2)cc1
InChIInChI=1S/C58H37N/c1-3-11-38(12-4-1)40-27-31-48(32-28-40)59(49-33-29-41(30-34-49)39-13-5-2-6-14-39)50-19-7-18-45(36-50)47-35-46-26-25-44-16-9-21-52-51-20-8-15-42-23-24-43-17-10-22-53(57(43)55(42)51)54(37-47)58(46)56(44)52/h1-37H/b52-51-,54-53-
InChIKeyXRLHLWVPQCOIJN-IJNHWBTQSA-N
MW747.94 g/mol
LogP16.51
Rot. Bonds6

About 3-(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,N-bis(4-phenylphenyl)aniline

3-(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,N-bis(4-phenylphenyl)aniline (PubChem CID 167410735) has the molecular formula C58H37N and a molecular weight of 747.94 g/mol. Its IUPAC name is 3-(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,N-bis(4-phenylphenyl)aniline.

Molecular Properties

Compound Name3-(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,N-bis(4-phenylphenyl)aniline
PubChem CID167410735
Molecular FormulaC58H37N
Molecular Weight747.94 g/mol
Exact Mass747.29
IUPAC Name3-(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,N-bis(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccc(-c4cc5ccc6cccc7c8cccc9ccc%10cccc(c(c4)c5c67)c%10c98)c3)cc2)cc1
InChIInChI=1S/C58H37N/c1-3-11-38(12-4-1)40-27-31-48(32-28-40)59(49-33-29-41(30-34-49)39-13-5-2-6-14-39)50-19-7-18-45(36-50)47-35-46-26-25-44-16-9-21-52-51-20-8-15-42-23-24-43-17-10-22-53(57(43)55(42)51)54(37-47)58(46)56(44)52/h1-37H/b52-51-,54-53-
InChIKeyXRLHLWVPQCOIJN-IJNHWBTQSA-N
XLogP16.51
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.94
LogP ≤ 516.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(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,N-bis(4-phenylphenyl)aniline with MolForge

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Related Compounds

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
2,3,5,6-tetradeuterio-N-[4-(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)phenyl]-4-phenyl-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline
CID 167412036
3-naphthalen-2-yl-N,N-bis(4-phenylphenyl)aniline
CID 167236634
N-[4-[3-(3-naphthalen-2-ylphenyl)phenyl]phenyl]-3-phenyl-N-(3-phenylphenyl)aniline
CID 166565645
3-naphthalen-2-yl-N-[3-(3-phenylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline
CID 167323928
N-(3-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)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-undecaen-7-amine
CID 177100436
3-(4-benzo[c]phenanthren-5-ylphenyl)-N-(3-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)aniline
CID 167183914
N,N-bis(4-phenylphenyl)nonacyclo[30.6.2.02,27.03,8.09,14.015,20.021,26.029,39.036,40]tetraconta-1(39),2(27),3,5,7,9,11,13,15,17,19,21(26),22,24,28,30,32(40),33,35,37-icosaen-24-amine
CID 130464681
N-(4-naphthalen-2-ylphenyl)-N-(3-phenylphenyl)benzo[g]phenanthren-3-amine
CID 167181833
4-[4-(10-phenylanthracen-9-yl)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-tetradecaene
CID 167412773
N,N-bis(3-phenanthren-2-ylphenyl)-3-phenylaniline
CID 135299449
N-[4-[4-[3-(N-naphthalen-2-ylanilino)phenyl]phenyl]phenyl]-N-phenylnaphthalen-2-amine
CID 121327966

Frequently Asked Questions

What is the IUPAC name of 3-(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,N-bis(4-phenylphenyl)aniline?
The IUPAC name of 3-(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,N-bis(4-phenylphenyl)aniline (CID 167410735) is 3-(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,N-bis(4-phenylphenyl)aniline.
What is the SMILES notation for 3-(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,N-bis(4-phenylphenyl)aniline?
The canonical SMILES for 3-(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,N-bis(4-phenylphenyl)aniline is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccc(-c4cc5ccc6cccc7c8cccc9ccc%10cccc(c(c4)c5c67)c%10c98)c3)cc2)cc1.
What is the InChIKey of 3-(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,N-bis(4-phenylphenyl)aniline?
The InChIKey is XRLHLWVPQCOIJN-IJNHWBTQSA-N. The full InChI is InChI=1S/C58H37N/c1-3-11-38(12-4-1)40-27-31-48(32-28-40)59(49-33-29-41(30-34-49)39-13-5-2-6-14-39)50-19-7-18-45(36-50)47-35-46-26-25-44-16-9-21-52-51-20-8-15-42-23-24-43-17-10-22-53(57(43)55(42)51)54(37-47)58(46)56(44)52/h1-37H/b52-51-,54-53-.
What are the key properties of 3-(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,N-bis(4-phenylphenyl)aniline?
3-(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,N-bis(4-phenylphenyl)aniline has a molecular weight of 747.94 g/mol, XLogP of 16.51, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(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,N-bis(4-phenylphenyl)aniline is sourced from PubChem (CID 167410735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).