N,N-diphenyl-3-[4-(N-phenylanilino)phenyl]spiro[benzo[a]phenalene-7,1'-cyclopropane]-9-amine

C49H36N2 — CID 118565245

IUPACN,N-diphenyl-3-[4-(N-phenylanilino)phenyl]spiro[benzo[a]phenalene-7,1'-cyclopropane]-9-amine
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3ccc4c5c(cccc35)C3(CC3)c3cc(N(c5ccccc5)c5ccccc5)ccc3-4)cc2)cc1
InChIInChI=1S/C49H36N2/c1-5-14-36(15-6-1)50(37-16-7-2-8-17-37)40-26-24-35(25-27-40)42-30-31-45-43-29-28-41(51(38-18-9-3-10-19-38)39-20-11-4-12-21-39)34-47(43)49(32-33-49)46-23-13-22-44(42)48(45)46/h1-31,34H,32-33H2
InChIKeyITZYHNOUEPQUJN-UHFFFAOYSA-N
MW652.84 g/mol
LogP13.51
Rot. Bonds7

About N,N-diphenyl-3-[4-(N-phenylanilino)phenyl]spiro[benzo[a]phenalene-7,1'-cyclopropane]-9-amine

N,N-diphenyl-3-[4-(N-phenylanilino)phenyl]spiro[benzo[a]phenalene-7,1'-cyclopropane]-9-amine (PubChem CID 118565245) has the molecular formula C49H36N2 and a molecular weight of 652.84 g/mol. Its IUPAC name is N,N-diphenyl-3-[4-(N-phenylanilino)phenyl]spiro[benzo[a]phenalene-7,1'-cyclopropane]-9-amine.

Molecular Properties

Compound NameN,N-diphenyl-3-[4-(N-phenylanilino)phenyl]spiro[benzo[a]phenalene-7,1'-cyclopropane]-9-amine
PubChem CID118565245
Molecular FormulaC49H36N2
Molecular Weight652.84 g/mol
Exact Mass652.29
IUPAC NameN,N-diphenyl-3-[4-(N-phenylanilino)phenyl]spiro[benzo[a]phenalene-7,1'-cyclopropane]-9-amine
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3ccc4c5c(cccc35)C3(CC3)c3cc(N(c5ccccc5)c5ccccc5)ccc3-4)cc2)cc1
InChIInChI=1S/C49H36N2/c1-5-14-36(15-6-1)50(37-16-7-2-8-17-37)40-26-24-35(25-27-40)42-30-31-45-43-29-28-41(51(38-18-9-3-10-19-38)39-20-11-4-12-21-39)34-47(43)49(32-33-49)46-23-13-22-44(42)48(45)46/h1-31,34H,32-33H2
InChIKeyITZYHNOUEPQUJN-UHFFFAOYSA-N
XLogP13.51
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.84
LogP ≤ 513.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-phenyl-N-(4-phenylphenyl)-N-[4-(4-spiro[benzo[a]phenalene-7,1'-cyclopropane]-4-ylphenyl)phenyl]aniline
CID 118565229
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
1-N-[4-[4-[N-naphthalen-1-yl-4-(N-phenylanilino)anilino]phenyl]phenyl]-1-N,4-N-diphenyl-4-N-spiro[cyclohexane-1,9'-fluorene]-2'-ylbenzene-1,4-diamine
CID 59025076
7-N'-phenyl-2-N',2-N'-bis(4-phenylphenyl)-7-N'-[4-[4-(N-[7'-(4-phenyl-N-(4-phenylphenyl)anilino)spiro[cyclohexane-1,9'-fluorene]-2'-yl]anilino)phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2',7'-diamine
CID 59025081
N-naphthalen-1-yl-N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-amine
CID 58672348
N-naphthalen-1-yl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-amine
CID 58672313
N,N-diphenyl-6-[4-(N-phenylanilino)spiro[benzo[a]phenalene-7,1'-cyclopropane]-9-yl]pyridin-3-amine
CID 118565253
N-(9,9-dimethylfluoren-2-yl)-N-(4-fluoranthen-3-ylphenyl)-9,9-dimethylfluoren-2-amine
CID 139498854
1-N-(9,9-dimethylfluoren-2-yl)-4-N-[4-[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)-N-naphthalen-1-ylanilino]phenyl]phenyl]-4-N-naphthalen-1-yl-1-N-phenylbenzene-1,4-diamine;4-N-(9,9-dimethylfluoren-2-yl)-1-N-[4-[4-(N-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]anilino)phenyl]phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine;1-N,4-N-diphenyl-4-N-spiro[cyclohexane-1,9'-fluorene]-2'-yl-1-N-[4-[4-(N-[4-(N-spiro[cyclohexane-1,9'-fluorene]-2'-ylanilino)phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine;4-N-naphthalen-1-yl-4-N-[4-[4-[N-naphthalen-1-yl-4-(N-spiro[cyclohexane-1,9'-fluorene]-2'-ylanilino)anilino]phenyl]phenyl]-1-N-phenyl-1-N-spiro[cyclohexane-1,9'-fluorene]-2'-ylbenzene-1,4-diamine
CID 158953049
N-(9,9-dimethylfluoren-3-yl)-N,3-diphenylspiro[benzo[a]phenalene-7,9'-fluorene]-2'-amine
CID 168811963
2-N'-(3,5-diphenylphenyl)-2-N'-phenyl-7-N',7-N'-bis(4-phenylphenyl)spiro[cyclohexane-1,9'-fluorene]-2',7'-diamine
CID 58672384
N-(2-phenylphenyl)-N-(4-phenylphenyl)spiro[cyclohexane-1,9'-fluorene]-2'-amine
CID 90277845

Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-3-[4-(N-phenylanilino)phenyl]spiro[benzo[a]phenalene-7,1'-cyclopropane]-9-amine?
The IUPAC name of N,N-diphenyl-3-[4-(N-phenylanilino)phenyl]spiro[benzo[a]phenalene-7,1'-cyclopropane]-9-amine (CID 118565245) is N,N-diphenyl-3-[4-(N-phenylanilino)phenyl]spiro[benzo[a]phenalene-7,1'-cyclopropane]-9-amine.
What is the SMILES notation for N,N-diphenyl-3-[4-(N-phenylanilino)phenyl]spiro[benzo[a]phenalene-7,1'-cyclopropane]-9-amine?
The canonical SMILES for N,N-diphenyl-3-[4-(N-phenylanilino)phenyl]spiro[benzo[a]phenalene-7,1'-cyclopropane]-9-amine is c1ccc(N(c2ccccc2)c2ccc(-c3ccc4c5c(cccc35)C3(CC3)c3cc(N(c5ccccc5)c5ccccc5)ccc3-4)cc2)cc1.
What is the InChIKey of N,N-diphenyl-3-[4-(N-phenylanilino)phenyl]spiro[benzo[a]phenalene-7,1'-cyclopropane]-9-amine?
The InChIKey is ITZYHNOUEPQUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H36N2/c1-5-14-36(15-6-1)50(37-16-7-2-8-17-37)40-26-24-35(25-27-40)42-30-31-45-43-29-28-41(51(38-18-9-3-10-19-38)39-20-11-4-12-21-39)34-47(43)49(32-33-49)46-23-13-22-44(42)48(45)46/h1-31,34H,32-33H2.
What are the key properties of N,N-diphenyl-3-[4-(N-phenylanilino)phenyl]spiro[benzo[a]phenalene-7,1'-cyclopropane]-9-amine?
N,N-diphenyl-3-[4-(N-phenylanilino)phenyl]spiro[benzo[a]phenalene-7,1'-cyclopropane]-9-amine has a molecular weight of 652.84 g/mol, XLogP of 13.51, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diphenyl-3-[4-(N-phenylanilino)phenyl]spiro[benzo[a]phenalene-7,1'-cyclopropane]-9-amine is sourced from PubChem (CID 118565245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).