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

C52H33N — CID 167411480

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(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaen-4-amine
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(N(c3ccc(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])cc3)c3cc4ccc5cccc6c7cccc8ccc9cccc(c(c3)c4c56)c9c87)cc2)c([2H])c1[2H]
InChIInChI=1S/C52H33N/c1-3-10-34(11-4-1)36-24-28-42(29-25-36)53(43-30-26-37(27-31-43)35-12-5-2-6-13-35)44-32-41-23-22-40-15-8-18-46-45-17-7-14-38-20-21-39-16-9-19-47(51(39)49(38)45)48(33-44)52(41)50(40)46/h1-33H/b46-45-,48-47-/i1D,2D,3D,4D,5D,6D,10D,11D,12D,13D
InChIKeyBPQFBFCRQAOAJN-GFIJAKCTSA-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(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaen-4-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(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaen-4-amine (PubChem CID 167411480) 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(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaen-4-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(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaen-4-amine
PubChem CID167411480
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(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaen-4-amine
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(N(c3ccc(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])cc3)c3cc4ccc5cccc6c7cccc8ccc9cccc(c(c3)c4c56)c9c87)cc2)c([2H])c1[2H]
InChIInChI=1S/C52H33N/c1-3-10-34(11-4-1)36-24-28-42(29-25-36)53(43-30-26-37(27-31-43)35-12-5-2-6-13-35)44-32-41-23-22-40-15-8-18-46-45-17-7-14-38-20-21-39-16-9-19-47(51(39)49(38)45)48(33-44)52(41)50(40)46/h1-33H/b46-45-,48-47-/i1D,2D,3D,4D,5D,6D,10D,11D,12D,13D
InChIKeyBPQFBFCRQAOAJN-GFIJAKCTSA-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(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaen-4-amine with MolForge

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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),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaen-19-amine
CID 167410819
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
N-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)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 167410381
N-(2-phenylphenyl)-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 167411998
N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-phenanthren-2-yldibenzothiophen-2-amine
CID 177117007
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,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
2,3,5,6-tetradeuterio-4-(3-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]aniline
CID 171452428
2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-N-(4-phenylphenyl)-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline
CID 171451790
2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 171451879
N-(4-dibenzofuran-3-ylphenyl)-N-naphthalen-2-ylheptacyclo[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 167411039

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(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaen-4-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(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaen-4-amine (CID 167411480) 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(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaen-4-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(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaen-4-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(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaen-4-amine is [2H]c1c([2H])c([2H])c(-c2ccc(N(c3ccc(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])cc3)c3cc4ccc5cccc6c7cccc8ccc9cccc(c(c3)c4c56)c9c87)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(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaen-4-amine?
The InChIKey is BPQFBFCRQAOAJN-GFIJAKCTSA-N. The full InChI is InChI=1S/C52H33N/c1-3-10-34(11-4-1)36-24-28-42(29-25-36)53(43-30-26-37(27-31-43)35-12-5-2-6-13-35)44-32-41-23-22-40-15-8-18-46-45-17-7-14-38-20-21-39-16-9-19-47(51(39)49(38)45)48(33-44)52(41)50(40)46/h1-33H/b46-45-,48-47-/i1D,2D,3D,4D,5D,6D,10D,11D,12D,13D.
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(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaen-4-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(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaen-4-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(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaen-4-amine is sourced from PubChem (CID 167411480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).