N-phenanthren-9-yl-N-(3-phenylphenyl)spiro[benzo[a]phenalene-7,1'-cyclopropane]-3-amine

C45H31N — CID 118565213

IUPACN-phenanthren-9-yl-N-(3-phenylphenyl)spiro[benzo[a]phenalene-7,1'-cyclopropane]-3-amine
SMILESc1ccc(-c2cccc(N(c3ccc4c5c(cccc35)C3(CC3)c3ccccc3-4)c3cc4ccccc4c4ccccc34)c2)cc1
InChIInChI=1S/C45H31N/c1-2-12-30(13-3-1)31-15-10-16-33(28-31)46(43-29-32-14-4-5-17-34(32)35-18-6-7-20-37(35)43)42-25-24-38-36-19-8-9-22-40(36)45(26-27-45)41-23-11-21-39(42)44(38)41/h1-25,28-29H,26-27H2
InChIKeyFGQDVRNICPMZNN-UHFFFAOYSA-N
MW585.75 g/mol
LogP12.34
Rot. Bonds4

About N-phenanthren-9-yl-N-(3-phenylphenyl)spiro[benzo[a]phenalene-7,1'-cyclopropane]-3-amine

N-phenanthren-9-yl-N-(3-phenylphenyl)spiro[benzo[a]phenalene-7,1'-cyclopropane]-3-amine (PubChem CID 118565213) has the molecular formula C45H31N and a molecular weight of 585.75 g/mol. Its IUPAC name is N-phenanthren-9-yl-N-(3-phenylphenyl)spiro[benzo[a]phenalene-7,1'-cyclopropane]-3-amine.

Molecular Properties

Compound NameN-phenanthren-9-yl-N-(3-phenylphenyl)spiro[benzo[a]phenalene-7,1'-cyclopropane]-3-amine
PubChem CID118565213
Molecular FormulaC45H31N
Molecular Weight585.75 g/mol
Exact Mass585.25
IUPAC NameN-phenanthren-9-yl-N-(3-phenylphenyl)spiro[benzo[a]phenalene-7,1'-cyclopropane]-3-amine
SMILESc1ccc(-c2cccc(N(c3ccc4c5c(cccc35)C3(CC3)c3ccccc3-4)c3cc4ccccc4c4ccccc34)c2)cc1
InChIInChI=1S/C45H31N/c1-2-12-30(13-3-1)31-15-10-16-33(28-31)46(43-29-32-14-4-5-17-34(32)35-18-6-7-20-37(35)43)42-25-24-38-36-19-8-9-22-40(36)45(26-27-45)41-23-11-21-39(42)44(38)41/h1-25,28-29H,26-27H2
InChIKeyFGQDVRNICPMZNN-UHFFFAOYSA-N
XLogP12.34
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.75
LogP ≤ 512.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-N,6-N-di(phenanthren-9-yl)-2-N,6-N-diphenyl-9,10-dihydroanthracene-2,6-diamine;1-N,1-N-diphenyl-4-N-[4-[4-(N-phenylanilino)-N-spiro[cyclopentane-1,9'-fluorene]-2'-ylanilino]phenyl]-4-N-spiro[cyclopentane-1,9'-fluorene]-2'-ylbenzene-1,4-diamine;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 158670928
N-(9,9-dimethylfluoren-2-yl)-N-[4-[4-(3-phenylphenyl)phenyl]phenyl]phenanthren-9-amine
CID 155304715
N-(3-phenylphenyl)-N-(7,9,9-triphenylfluoren-2-yl)phenanthren-9-amine
CID 155304763
N-(9,9-dimethylfluoren-2-yl)-N-(2-naphthalen-1-yl-4-phenylphenyl)phenanthren-9-amine
CID 155181855
4-N,9-N-bis(9,9-dimethylfluoren-2-yl)-4-N,9-N-diphenylspiro[benzo[a]phenalene-7,1'-cyclopropane]-4,9-diamine
CID 118565279
N-phenanthren-9-yl-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 155303586
N-(4-phenylphenyl)-N-[3-(3-phenylphenyl)phenyl]phenanthren-9-amine
CID 156577401
N-phenyl-N-[4-[3-(N-(4-phenylphenyl)anilino)phenyl]phenyl]phenanthren-9-amine
CID 145256486
N-[9,9-dimethyl-7-[4-(4-phenylphenyl)phenyl]fluoren-2-yl]-N-phenylphenanthren-9-amine
CID 118428477
N-naphthalen-1-yl-N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-amine
CID 58672348
N-(3,5-diphenylphenyl)-N-(3-phenylphenyl)phenanthren-9-amine
CID 155303560
4-phenyl-N-(4-phenylphenyl)-N-[4-(4-spiro[benzo[a]phenalene-7,1'-cyclopropane]-4-ylphenyl)phenyl]aniline
CID 118565229

Frequently Asked Questions

What is the IUPAC name of N-phenanthren-9-yl-N-(3-phenylphenyl)spiro[benzo[a]phenalene-7,1'-cyclopropane]-3-amine?
The IUPAC name of N-phenanthren-9-yl-N-(3-phenylphenyl)spiro[benzo[a]phenalene-7,1'-cyclopropane]-3-amine (CID 118565213) is N-phenanthren-9-yl-N-(3-phenylphenyl)spiro[benzo[a]phenalene-7,1'-cyclopropane]-3-amine.
What is the SMILES notation for N-phenanthren-9-yl-N-(3-phenylphenyl)spiro[benzo[a]phenalene-7,1'-cyclopropane]-3-amine?
The canonical SMILES for N-phenanthren-9-yl-N-(3-phenylphenyl)spiro[benzo[a]phenalene-7,1'-cyclopropane]-3-amine is c1ccc(-c2cccc(N(c3ccc4c5c(cccc35)C3(CC3)c3ccccc3-4)c3cc4ccccc4c4ccccc34)c2)cc1.
What is the InChIKey of N-phenanthren-9-yl-N-(3-phenylphenyl)spiro[benzo[a]phenalene-7,1'-cyclopropane]-3-amine?
The InChIKey is FGQDVRNICPMZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N/c1-2-12-30(13-3-1)31-15-10-16-33(28-31)46(43-29-32-14-4-5-17-34(32)35-18-6-7-20-37(35)43)42-25-24-38-36-19-8-9-22-40(36)45(26-27-45)41-23-11-21-39(42)44(38)41/h1-25,28-29H,26-27H2.
What are the key properties of N-phenanthren-9-yl-N-(3-phenylphenyl)spiro[benzo[a]phenalene-7,1'-cyclopropane]-3-amine?
N-phenanthren-9-yl-N-(3-phenylphenyl)spiro[benzo[a]phenalene-7,1'-cyclopropane]-3-amine has a molecular weight of 585.75 g/mol, XLogP of 12.34, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenanthren-9-yl-N-(3-phenylphenyl)spiro[benzo[a]phenalene-7,1'-cyclopropane]-3-amine is sourced from PubChem (CID 118565213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).