N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaen-19-amine

C52H33N — CID 167410819

IUPACN,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaen-19-amine
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(N(c3ccc(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])cc3)c3cc4cccc5c6cccc7ccc8cccc(c9cccc3c9c45)c8c76)cc2)c([2H])c1[2H]
InChIInChI=1S/C52H33N/c1-3-11-34(12-4-1)36-25-29-41(30-26-36)53(42-31-27-37(28-32-42)35-13-5-2-6-14-35)48-33-40-17-9-20-44-43-18-7-15-38-23-24-39-16-8-19-45(50(39)49(38)43)46-21-10-22-47(48)52(46)51(40)44/h1-33H/b44-43-,46-45-/i1D,2D,3D,4D,5D,6D,11D,12D,13D,14D
InChIKeyNAGMKQHEEZBCCI-XKCZXCHQSA-N
MW681.90 g/mol
LogP14.85
Rot. Bonds5

About N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaen-19-amine

N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaen-19-amine (PubChem CID 167410819) has the molecular formula C52H33N and a molecular weight of 681.90 g/mol. Its IUPAC name is N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaen-19-amine.

Molecular Properties

Compound NameN,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaen-19-amine
PubChem CID167410819
Molecular FormulaC52H33N
Molecular Weight681.90 g/mol
Exact Mass681.32
IUPAC NameN,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaen-19-amine
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(N(c3ccc(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])cc3)c3cc4cccc5c6cccc7ccc8cccc(c9cccc3c9c45)c8c76)cc2)c([2H])c1[2H]
InChIInChI=1S/C52H33N/c1-3-11-34(12-4-1)36-25-29-41(30-26-36)53(42-31-27-37(28-32-42)35-13-5-2-6-14-35)48-33-40-17-9-20-44-43-18-7-15-38-23-24-39-16-8-19-45(50(39)49(38)43)46-21-10-22-47(48)52(46)51(40)44/h1-33H/b44-43-,46-45-/i1D,2D,3D,4D,5D,6D,11D,12D,13D,14D
InChIKeyNAGMKQHEEZBCCI-XKCZXCHQSA-N
XLogP14.85
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.90
LogP ≤ 514.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaen-19-amine 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-bis[4-(2,3,4,5,6-pentadeuteriophenyl)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 167411480
N-phenyl-N-[4-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(N-phenylanilino)phenyl]phenyl]phenyl]pyren-4-amine
CID 163727433
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),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaen-19-amine
CID 167411842
N,N-bis(4-naphthalen-1-ylphenyl)heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaen-19-amine
CID 167411336
N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaen-19-amine
CID 167412849
N-(4-phenanthren-9-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenanthren-9-amine
CID 162481325
N-(4-naphthalen-1-ylphenyl)-N-phenanthren-2-ylheptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaen-19-amine
CID 167412644
N-(4-dibenzofuran-3-ylphenyl)-N-phenylheptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaen-19-amine
CID 167412569
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
N-phenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]phenanthren-9-amine;N-phenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]pyren-4-amine;N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]phenanthren-9-amine;4-phenyl-N-[4-(3-phenylphenyl)phenyl]-N-[4-[4-[4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]phenyl]aniline
CID 158650281
4-N,4-N,10-N,10-N-tetraphenylpyrene-4,10-diamine
CID 59309126
1-N,5-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-N,5-N-dinaphthalen-2-ylpyrene-1,5-diamine
CID 59357780

Frequently Asked Questions

What is the IUPAC name of N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaen-19-amine?
The IUPAC name of N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaen-19-amine (CID 167410819) is N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaen-19-amine.
What is the SMILES notation for N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaen-19-amine?
The canonical SMILES for N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaen-19-amine is [2H]c1c([2H])c([2H])c(-c2ccc(N(c3ccc(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])cc3)c3cc4cccc5c6cccc7ccc8cccc(c9cccc3c9c45)c8c76)cc2)c([2H])c1[2H].
What is the InChIKey of N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaen-19-amine?
The InChIKey is NAGMKQHEEZBCCI-XKCZXCHQSA-N. The full InChI is InChI=1S/C52H33N/c1-3-11-34(12-4-1)36-25-29-41(30-26-36)53(42-31-27-37(28-32-42)35-13-5-2-6-14-35)48-33-40-17-9-20-44-43-18-7-15-38-23-24-39-16-8-19-45(50(39)49(38)43)46-21-10-22-47(48)52(46)51(40)44/h1-33H/b44-43-,46-45-/i1D,2D,3D,4D,5D,6D,11D,12D,13D,14D.
What are the key properties of N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaen-19-amine?
N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaen-19-amine has a molecular weight of 681.90 g/mol, XLogP of 14.85, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaen-19-amine is sourced from PubChem (CID 167410819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).