N-phenanthren-9-yl-N-(4-phenylphenyl)-14-oxapentacyclo[13.8.0.02,7.08,13.018,23]tricosa-1(15),2(7),3,5,8,10,12,16,18,20,22-undecaen-6-amine

C48H31NO — CID 171757563

IUPACN-phenanthren-9-yl-N-(4-phenylphenyl)-14-oxapentacyclo[13.8.0.02,7.08,13.018,23]tricosa-1(15),2(7),3,5,8,10,12,16,18,20,22-undecaen-6-amine
SMILESc1ccc(-c2ccc(N(c3cccc4c3-c3ccccc3Oc3ccc5ccccc5c3-4)c3cc4ccccc4c4ccccc34)cc2)cc1
InChIInChI=1S/C48H31NO/c1-2-13-32(14-3-1)33-25-28-36(29-26-33)49(44-31-35-16-5-6-17-37(35)39-19-8-9-20-40(39)44)43-23-12-22-42-47(43)41-21-10-11-24-45(41)50-46-30-27-34-15-4-7-18-38(34)48(42)46/h1-31H
InChIKeyUMSBZXPEQYNRBL-UHFFFAOYSA-N
MW637.78 g/mol
LogP13.72
Rot. Bonds4

About N-phenanthren-9-yl-N-(4-phenylphenyl)-14-oxapentacyclo[13.8.0.02,7.08,13.018,23]tricosa-1(15),2(7),3,5,8,10,12,16,18,20,22-undecaen-6-amine

N-phenanthren-9-yl-N-(4-phenylphenyl)-14-oxapentacyclo[13.8.0.02,7.08,13.018,23]tricosa-1(15),2(7),3,5,8,10,12,16,18,20,22-undecaen-6-amine (PubChem CID 171757563) has the molecular formula C48H31NO and a molecular weight of 637.78 g/mol. Its IUPAC name is N-phenanthren-9-yl-N-(4-phenylphenyl)-14-oxapentacyclo[13.8.0.02,7.08,13.018,23]tricosa-1(15),2(7),3,5,8,10,12,16,18,20,22-undecaen-6-amine.

Molecular Properties

Compound NameN-phenanthren-9-yl-N-(4-phenylphenyl)-14-oxapentacyclo[13.8.0.02,7.08,13.018,23]tricosa-1(15),2(7),3,5,8,10,12,16,18,20,22-undecaen-6-amine
PubChem CID171757563
Molecular FormulaC48H31NO
Molecular Weight637.78 g/mol
Exact Mass637.24
IUPAC NameN-phenanthren-9-yl-N-(4-phenylphenyl)-14-oxapentacyclo[13.8.0.02,7.08,13.018,23]tricosa-1(15),2(7),3,5,8,10,12,16,18,20,22-undecaen-6-amine
SMILESc1ccc(-c2ccc(N(c3cccc4c3-c3ccccc3Oc3ccc5ccccc5c3-4)c3cc4ccccc4c4ccccc34)cc2)cc1
InChIInChI=1S/C48H31NO/c1-2-13-32(14-3-1)33-25-28-36(29-26-33)49(44-31-35-16-5-6-17-37(35)39-19-8-9-20-40(39)44)43-23-12-22-42-47(43)41-21-10-11-24-45(41)50-46-30-27-34-15-4-7-18-38(34)48(42)46/h1-31H
InChIKeyUMSBZXPEQYNRBL-UHFFFAOYSA-N
XLogP13.72
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.78
LogP ≤ 513.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(1-naphthalen-1-ylnaphthalen-2-yl)-N-(4-phenylphenyl)phenanthren-9-amine
CID 164774174
N-(4-phenanthren-2-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]phenanthren-9-amine
CID 172502552
N-(4-chrysen-2-ylphenyl)-N-(2-phenylphenyl)phenanthren-9-amine
CID 170136320
N-phenanthren-9-yl-6-phenyl-N-(4-phenylphenyl)naphtho[2,3-b][1]benzofuran-4-amine
CID 169295286
3-(4-naphthalen-1-ylphenyl)-2-phenanthren-9-yl-N,N-bis(4-phenylphenyl)aniline
CID 177274764
N-(4-naphthalen-1-ylphenyl)-N-[4-(6-phenylnaphthalen-2-yl)phenyl]phenanthren-9-amine
CID 139352901
2-N-[3-[5-(N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]anilino)naphthalen-2-yl]phenanthren-9-yl]-7-N-phenanthren-9-yl-2-N,7-N-diphenyldibenzo-p-dioxin-2,7-diamine
CID 135270805
2-phenanthren-9-yl-3-(2-phenylphenyl)-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 177274928
N,N-bis(4-phenylphenyl)-8-oxapentacyclo[13.8.0.02,7.09,14.016,21]tricosa-1(15),2(7),3,5,9,11,13,16,18,20,22-undecaen-5-amine
CID 171757615
N-(4-dibenzofuran-1-ylphenyl)-N-[4-(1-phenylnaphthalen-2-yl)phenyl]phenanthren-9-amine
CID 170134332
N-(2-dibenzofuran-3-yl-3-phenylphenyl)-N-(4-phenylphenyl)phenanthren-9-amine
CID 170665807
N-naphthalen-1-yl-N-(4-phenanthren-9-ylphenyl)phenanthren-9-amine;N-naphthalen-2-yl-N-(4-phenanthren-9-ylphenyl)phenanthren-9-amine;N-(4-phenanthren-9-ylphenyl)-N-phenylphenanthren-9-amine;N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)phenanthren-9-amine
CID 163586209

Frequently Asked Questions

What is the IUPAC name of N-phenanthren-9-yl-N-(4-phenylphenyl)-14-oxapentacyclo[13.8.0.02,7.08,13.018,23]tricosa-1(15),2(7),3,5,8,10,12,16,18,20,22-undecaen-6-amine?
The IUPAC name of N-phenanthren-9-yl-N-(4-phenylphenyl)-14-oxapentacyclo[13.8.0.02,7.08,13.018,23]tricosa-1(15),2(7),3,5,8,10,12,16,18,20,22-undecaen-6-amine (CID 171757563) is N-phenanthren-9-yl-N-(4-phenylphenyl)-14-oxapentacyclo[13.8.0.02,7.08,13.018,23]tricosa-1(15),2(7),3,5,8,10,12,16,18,20,22-undecaen-6-amine.
What is the SMILES notation for N-phenanthren-9-yl-N-(4-phenylphenyl)-14-oxapentacyclo[13.8.0.02,7.08,13.018,23]tricosa-1(15),2(7),3,5,8,10,12,16,18,20,22-undecaen-6-amine?
The canonical SMILES for N-phenanthren-9-yl-N-(4-phenylphenyl)-14-oxapentacyclo[13.8.0.02,7.08,13.018,23]tricosa-1(15),2(7),3,5,8,10,12,16,18,20,22-undecaen-6-amine is c1ccc(-c2ccc(N(c3cccc4c3-c3ccccc3Oc3ccc5ccccc5c3-4)c3cc4ccccc4c4ccccc34)cc2)cc1.
What is the InChIKey of N-phenanthren-9-yl-N-(4-phenylphenyl)-14-oxapentacyclo[13.8.0.02,7.08,13.018,23]tricosa-1(15),2(7),3,5,8,10,12,16,18,20,22-undecaen-6-amine?
The InChIKey is UMSBZXPEQYNRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31NO/c1-2-13-32(14-3-1)33-25-28-36(29-26-33)49(44-31-35-16-5-6-17-37(35)39-19-8-9-20-40(39)44)43-23-12-22-42-47(43)41-21-10-11-24-45(41)50-46-30-27-34-15-4-7-18-38(34)48(42)46/h1-31H.
What are the key properties of N-phenanthren-9-yl-N-(4-phenylphenyl)-14-oxapentacyclo[13.8.0.02,7.08,13.018,23]tricosa-1(15),2(7),3,5,8,10,12,16,18,20,22-undecaen-6-amine?
N-phenanthren-9-yl-N-(4-phenylphenyl)-14-oxapentacyclo[13.8.0.02,7.08,13.018,23]tricosa-1(15),2(7),3,5,8,10,12,16,18,20,22-undecaen-6-amine has a molecular weight of 637.78 g/mol, XLogP of 13.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenanthren-9-yl-N-(4-phenylphenyl)-14-oxapentacyclo[13.8.0.02,7.08,13.018,23]tricosa-1(15),2(7),3,5,8,10,12,16,18,20,22-undecaen-6-amine is sourced from PubChem (CID 171757563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).