N-(9,9-dimethyl-6-phenylfluoren-3-yl)-N-(4-phenylcyclohexa-1,3-dien-1-yl)phenanthren-9-amine

C47H37N — CID 168730378

IUPACN-(9,9-dimethyl-6-phenylfluoren-3-yl)-N-(4-phenylcyclohexa-1,3-dien-1-yl)phenanthren-9-amine
SMILESCC1(C)c2ccc(-c3ccccc3)cc2-c2cc(N(C3=CC=C(c4ccccc4)CC3)c3cc4ccccc4c4ccccc34)ccc21
InChIInChI=1S/C47H37N/c1-47(2)44-27-23-35(33-15-7-4-8-16-33)29-42(44)43-31-38(26-28-45(43)47)48(37-24-21-34(22-25-37)32-13-5-3-6-14-32)46-30-36-17-9-10-18-39(36)40-19-11-12-20-41(40)46/h3-21,23-24,26-31H,22,25H2,1-2H3
InChIKeyHOSLMCYPZFQUSE-UHFFFAOYSA-N
MW615.82 g/mol
LogP12.87
Rot. Bonds5

About N-(9,9-dimethyl-6-phenylfluoren-3-yl)-N-(4-phenylcyclohexa-1,3-dien-1-yl)phenanthren-9-amine

N-(9,9-dimethyl-6-phenylfluoren-3-yl)-N-(4-phenylcyclohexa-1,3-dien-1-yl)phenanthren-9-amine (PubChem CID 168730378) has the molecular formula C47H37N and a molecular weight of 615.82 g/mol. Its IUPAC name is N-(9,9-dimethyl-6-phenylfluoren-3-yl)-N-(4-phenylcyclohexa-1,3-dien-1-yl)phenanthren-9-amine.

Molecular Properties

Compound NameN-(9,9-dimethyl-6-phenylfluoren-3-yl)-N-(4-phenylcyclohexa-1,3-dien-1-yl)phenanthren-9-amine
PubChem CID168730378
Molecular FormulaC47H37N
Molecular Weight615.82 g/mol
Exact Mass615.29
IUPAC NameN-(9,9-dimethyl-6-phenylfluoren-3-yl)-N-(4-phenylcyclohexa-1,3-dien-1-yl)phenanthren-9-amine
SMILESCC1(C)c2ccc(-c3ccccc3)cc2-c2cc(N(C3=CC=C(c4ccccc4)CC3)c3cc4ccccc4c4ccccc34)ccc21
InChIInChI=1S/C47H37N/c1-47(2)44-27-23-35(33-15-7-4-8-16-33)29-42(44)43-31-38(26-28-45(43)47)48(37-24-21-34(22-25-37)32-13-5-3-6-14-32)46-30-36-17-9-10-18-39(36)40-19-11-12-20-41(40)46/h3-21,23-24,26-31H,22,25H2,1-2H3
InChIKeyHOSLMCYPZFQUSE-UHFFFAOYSA-N
XLogP12.87
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.82
LogP ≤ 512.87
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-(9,9-dimethyl-7-phenylfluoren-2-yl)-N-(4-phenylphenyl)phenanthren-9-amine
CID 155305035
N-[9,9-dimethyl-7-(4-phenylphenyl)fluoren-2-yl]-N-[4-(4-phenylphenyl)phenyl]phenanthren-9-amine
CID 118428440
N-[9,9-dimethyl-7-[4-(4-phenylphenyl)phenyl]fluoren-2-yl]-N-phenylphenanthren-9-amine
CID 118428477
N-(9,9-dimethylfluoren-2-yl)-N-[4-[4-(3-phenylphenyl)phenyl]phenyl]phenanthren-9-amine
CID 155304715
11,11-dimethyl-N-(3-naphthalen-2-ylnaphthalen-1-yl)-N-(4-phenylphenyl)benzo[b]fluoren-3-amine
CID 164774857
N-(9,9-dimethylfluoren-2-yl)-N-(6-phenylnaphthalen-2-yl)phenanthren-9-amine
CID 134464876
N-[9,9-dimethyl-7-[4-(4-phenylphenyl)phenyl]fluoren-2-yl]-N-(4-methylphenyl)phenanthren-9-amine
CID 118428490
N-(4-tert-butylphenyl)-N-[4-(9,9-dimethyl-7-phenylfluoren-2-yl)cyclohexa-1,3-dien-1-yl]pyren-1-amine
CID 58918299
N-(9,9-dimethylfluoren-2-yl)-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]phenanthren-9-amine
CID 134464834
N-(4-chrysen-3-ylphenyl)-9,9-dimethyl-N-(2-phenylphenyl)fluoren-3-amine
CID 170675902
N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]cyclohexa-1,3-dien-1-yl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 155222794
N-(9,9-dimethylfluoren-2-yl)-N-(2-naphthalen-1-yl-4-phenylphenyl)phenanthren-9-amine
CID 155181855

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethyl-6-phenylfluoren-3-yl)-N-(4-phenylcyclohexa-1,3-dien-1-yl)phenanthren-9-amine?
The IUPAC name of N-(9,9-dimethyl-6-phenylfluoren-3-yl)-N-(4-phenylcyclohexa-1,3-dien-1-yl)phenanthren-9-amine (CID 168730378) is N-(9,9-dimethyl-6-phenylfluoren-3-yl)-N-(4-phenylcyclohexa-1,3-dien-1-yl)phenanthren-9-amine.
What is the SMILES notation for N-(9,9-dimethyl-6-phenylfluoren-3-yl)-N-(4-phenylcyclohexa-1,3-dien-1-yl)phenanthren-9-amine?
The canonical SMILES for N-(9,9-dimethyl-6-phenylfluoren-3-yl)-N-(4-phenylcyclohexa-1,3-dien-1-yl)phenanthren-9-amine is CC1(C)c2ccc(-c3ccccc3)cc2-c2cc(N(C3=CC=C(c4ccccc4)CC3)c3cc4ccccc4c4ccccc34)ccc21.
What is the InChIKey of N-(9,9-dimethyl-6-phenylfluoren-3-yl)-N-(4-phenylcyclohexa-1,3-dien-1-yl)phenanthren-9-amine?
The InChIKey is HOSLMCYPZFQUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H37N/c1-47(2)44-27-23-35(33-15-7-4-8-16-33)29-42(44)43-31-38(26-28-45(43)47)48(37-24-21-34(22-25-37)32-13-5-3-6-14-32)46-30-36-17-9-10-18-39(36)40-19-11-12-20-41(40)46/h3-21,23-24,26-31H,22,25H2,1-2H3.
What are the key properties of N-(9,9-dimethyl-6-phenylfluoren-3-yl)-N-(4-phenylcyclohexa-1,3-dien-1-yl)phenanthren-9-amine?
N-(9,9-dimethyl-6-phenylfluoren-3-yl)-N-(4-phenylcyclohexa-1,3-dien-1-yl)phenanthren-9-amine has a molecular weight of 615.82 g/mol, XLogP of 12.87, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,9-dimethyl-6-phenylfluoren-3-yl)-N-(4-phenylcyclohexa-1,3-dien-1-yl)phenanthren-9-amine is sourced from PubChem (CID 168730378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).