N-chrysen-5-yl-N-phenyl-9,9'-spirobi[fluorene]-3-amine

C49H31N — CID 164747986

IUPACN-chrysen-5-yl-N-phenyl-9,9'-spirobi[fluorene]-3-amine
SMILESc1ccc(N(c2ccc3c(c2)-c2ccccc2C32c3ccccc3-c3ccccc32)c2cc3ccccc3c3ccc4ccccc4c23)cc1
InChIInChI=1S/C49H31N/c1-2-16-34(17-3-1)50(47-30-33-15-5-6-18-36(33)41-28-26-32-14-4-7-19-37(32)48(41)47)35-27-29-46-42(31-35)40-22-10-13-25-45(40)49(46)43-23-11-8-20-38(43)39-21-9-12-24-44(39)49/h1-31H
InChIKeyMAIBPHPBKGXTQE-UHFFFAOYSA-N
MW633.79 g/mol
LogP12.96
Rot. Bonds3

About N-chrysen-5-yl-N-phenyl-9,9'-spirobi[fluorene]-3-amine

N-chrysen-5-yl-N-phenyl-9,9'-spirobi[fluorene]-3-amine (PubChem CID 164747986) has the molecular formula C49H31N and a molecular weight of 633.79 g/mol. Its IUPAC name is N-chrysen-5-yl-N-phenyl-9,9'-spirobi[fluorene]-3-amine.

Molecular Properties

Compound NameN-chrysen-5-yl-N-phenyl-9,9'-spirobi[fluorene]-3-amine
PubChem CID164747986
Molecular FormulaC49H31N
Molecular Weight633.79 g/mol
Exact Mass633.25
IUPAC NameN-chrysen-5-yl-N-phenyl-9,9'-spirobi[fluorene]-3-amine
SMILESc1ccc(N(c2ccc3c(c2)-c2ccccc2C32c3ccccc3-c3ccccc32)c2cc3ccccc3c3ccc4ccccc4c23)cc1
InChIInChI=1S/C49H31N/c1-2-16-34(17-3-1)50(47-30-33-15-5-6-18-36(33)41-28-26-32-14-4-7-19-37(32)48(41)47)35-27-29-46-42(31-35)40-22-10-13-25-45(40)49(46)43-23-11-8-20-38(43)39-21-9-12-24-44(39)49/h1-31H
InChIKeyMAIBPHPBKGXTQE-UHFFFAOYSA-N
XLogP12.96
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.79
LogP ≤ 512.96
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

N,N-diphenylspiro[fluorene-9,10'-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene]-6'-amine
CID 168740046
N-(9,9-diphenylfluoren-3-yl)-N-[4-(4-phenylphenyl)phenyl]phenanthren-9-amine
CID 155304646
N-chrysen-5-yl-N-(9,9-dimethylfluoren-3-yl)dibenzofuran-2-amine
CID 170140041
N-(9,9-dimethylfluoren-2-yl)-N-phenylpentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-10-amine
CID 167087586
4-N-phenanthren-2-yl-2-N',2-N',4-N-triphenyl-9,9'-spirobi[fluorene]-2',4-diamine
CID 140915518
3-N'-naphthalen-2-yl-3-N',6-N,6-N-triphenylspiro[benzo[c]fluorene-7,9'-fluorene]-3',6-diamine
CID 168775472
N-(9,9-diphenylfluoren-3-yl)-N-[4-[4-(2-phenylphenyl)phenyl]phenyl]phenanthren-9-amine
CID 155304018
N-(9,9-diphenylfluoren-2-yl)-N-phenylphenanthren-9-amine
CID 142589088
1-N,3-N-bis(9,9-dimethylfluoren-3-yl)-1-N,3-N-diphenylphenanthrene-1,3-diamine
CID 162490122
N,N-bis(4-phenanthren-3-ylphenyl)-9,9-diphenylfluoren-3-amine
CID 142614757
3-N',5-N-dinaphthalen-2-yl-3-N',5-N-diphenylspiro[benzo[c]fluorene-7,9'-fluorene]-3',5-diamine
CID 168775207
N-naphthalen-1-yl-N,9,9,10,10-pentakis-phenylphenanthren-3-amine
CID 163943701

Frequently Asked Questions

What is the IUPAC name of N-chrysen-5-yl-N-phenyl-9,9'-spirobi[fluorene]-3-amine?
The IUPAC name of N-chrysen-5-yl-N-phenyl-9,9'-spirobi[fluorene]-3-amine (CID 164747986) is N-chrysen-5-yl-N-phenyl-9,9'-spirobi[fluorene]-3-amine.
What is the SMILES notation for N-chrysen-5-yl-N-phenyl-9,9'-spirobi[fluorene]-3-amine?
The canonical SMILES for N-chrysen-5-yl-N-phenyl-9,9'-spirobi[fluorene]-3-amine is c1ccc(N(c2ccc3c(c2)-c2ccccc2C32c3ccccc3-c3ccccc32)c2cc3ccccc3c3ccc4ccccc4c23)cc1.
What is the InChIKey of N-chrysen-5-yl-N-phenyl-9,9'-spirobi[fluorene]-3-amine?
The InChIKey is MAIBPHPBKGXTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N/c1-2-16-34(17-3-1)50(47-30-33-15-5-6-18-36(33)41-28-26-32-14-4-7-19-37(32)48(41)47)35-27-29-46-42(31-35)40-22-10-13-25-45(40)49(46)43-23-11-8-20-38(43)39-21-9-12-24-44(39)49/h1-31H.
What are the key properties of N-chrysen-5-yl-N-phenyl-9,9'-spirobi[fluorene]-3-amine?
N-chrysen-5-yl-N-phenyl-9,9'-spirobi[fluorene]-3-amine has a molecular weight of 633.79 g/mol, XLogP of 12.96, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-chrysen-5-yl-N-phenyl-9,9'-spirobi[fluorene]-3-amine is sourced from PubChem (CID 164747986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).