N-(4-tert-butylphenyl)-N-[4-(9,9-dimethyl-7-phenylfluoren-2-yl)cyclohexa-1,3-dien-1-yl]pyren-1-amine

C53H45N — CID 58918299

IUPACN-(4-tert-butylphenyl)-N-[4-(9,9-dimethyl-7-phenylfluoren-2-yl)cyclohexa-1,3-dien-1-yl]pyren-1-amine
SMILESCC(C)(C)c1ccc(N(C2=CC=C(c3ccc4c(c3)C(C)(C)c3cc(-c5ccccc5)ccc3-4)CC2)c2ccc3ccc4cccc5ccc2c3c45)cc1
InChIInChI=1S/C53H45N/c1-52(2,3)41-22-26-43(27-23-41)54(49-31-21-38-15-14-36-12-9-13-37-18-30-46(49)51(38)50(36)37)42-24-16-35(17-25-42)40-20-29-45-44-28-19-39(34-10-7-6-8-11-34)32-47(44)53(4,5)48(45)33-40/h6-16,18-24,26-33H,17,25H2,1-5H3
InChIKeyRFWJFCFJTVUIJZ-UHFFFAOYSA-N
MW695.95 g/mol
LogP14.75
Rot. Bonds5

About N-(4-tert-butylphenyl)-N-[4-(9,9-dimethyl-7-phenylfluoren-2-yl)cyclohexa-1,3-dien-1-yl]pyren-1-amine

N-(4-tert-butylphenyl)-N-[4-(9,9-dimethyl-7-phenylfluoren-2-yl)cyclohexa-1,3-dien-1-yl]pyren-1-amine (PubChem CID 58918299) has the molecular formula C53H45N and a molecular weight of 695.95 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-[4-(9,9-dimethyl-7-phenylfluoren-2-yl)cyclohexa-1,3-dien-1-yl]pyren-1-amine.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-N-[4-(9,9-dimethyl-7-phenylfluoren-2-yl)cyclohexa-1,3-dien-1-yl]pyren-1-amine
PubChem CID58918299
Molecular FormulaC53H45N
Molecular Weight695.95 g/mol
Exact Mass695.36
IUPAC NameN-(4-tert-butylphenyl)-N-[4-(9,9-dimethyl-7-phenylfluoren-2-yl)cyclohexa-1,3-dien-1-yl]pyren-1-amine
SMILESCC(C)(C)c1ccc(N(C2=CC=C(c3ccc4c(c3)C(C)(C)c3cc(-c5ccccc5)ccc3-4)CC2)c2ccc3ccc4cccc5ccc2c3c45)cc1
InChIInChI=1S/C53H45N/c1-52(2,3)41-22-26-43(27-23-41)54(49-31-21-38-15-14-36-12-9-13-37-18-30-46(49)51(38)50(36)37)42-24-16-35(17-25-42)40-20-29-45-44-28-19-39(34-10-7-6-8-11-34)32-47(44)53(4,5)48(45)33-40/h6-16,18-24,26-33H,17,25H2,1-5H3
InChIKeyRFWJFCFJTVUIJZ-UHFFFAOYSA-N
XLogP14.75
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.95
LogP ≤ 514.75
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-(4-tert-butylphenyl)-N-[4-[7-[4-(4-tert-butyl-N-pyren-1-ylanilino)phenyl]-9,9-dimethylfluoren-2-yl]phenyl]pyren-1-amine
CID 58905963
N-(9,9-dimethyl-6-phenylfluoren-3-yl)-N-(4-phenylcyclohexa-1,3-dien-1-yl)phenanthren-9-amine
CID 168730378
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
1-N,6-N-bis[5-(4-tert-butylphenyl)-2-methylphenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 129062653
7,7-dimethyl-9-phenyl-N,N-bis[4-(4-phenylphenyl)phenyl]benzo[a]phenalen-1-amine
CID 167232078
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;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;7-N'-phenyl-2-N',2-N'-bis(4-phenylphenyl)-7-N'-[4-(4-phenylphenyl)phenyl]-9,9'-spirobi[fluorene]-2',7'-diamine;N-phenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]naphthalen-1-amine
CID 160633282
N-[4-(4-tert-butylphenyl)phenyl]-N-(9,9-dimethylfluoren-2-yl)phenanthren-9-amine;N-(9,9-dimethylfluoren-2-yl)-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]phenanthren-9-amine;N-(9,9-dimethylfluoren-2-yl)-N-(9,9-dimethyl-7-phenylfluoren-2-yl)phenanthren-9-amine
CID 162086645
1-[9,9-dimethyl-7-(4-pyren-1-ylphenyl)fluoren-2-yl]-6-phenylpyrene
CID 156656858
1-N,1-N,6-N,6-N-tetrakis[4-[4-[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-2,6-dimethylphenyl]phenyl]phenyl]pyrene-1,6-diamine
CID 170258203
2-N,8-N-bis(4-tert-butylphenyl)-11,11-dimethyl-2-N,8-N-bis(4-phenylphenyl)benzo[b]fluorene-2,8-diamine
CID 122416670
6-[4-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)phenyl]-N-naphthalen-2-yl-N-phenylpyren-1-amine
CID 90250824
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-phenylheptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaen-19-amine
CID 167411485

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-N-[4-(9,9-dimethyl-7-phenylfluoren-2-yl)cyclohexa-1,3-dien-1-yl]pyren-1-amine?
The IUPAC name of N-(4-tert-butylphenyl)-N-[4-(9,9-dimethyl-7-phenylfluoren-2-yl)cyclohexa-1,3-dien-1-yl]pyren-1-amine (CID 58918299) is N-(4-tert-butylphenyl)-N-[4-(9,9-dimethyl-7-phenylfluoren-2-yl)cyclohexa-1,3-dien-1-yl]pyren-1-amine.
What is the SMILES notation for N-(4-tert-butylphenyl)-N-[4-(9,9-dimethyl-7-phenylfluoren-2-yl)cyclohexa-1,3-dien-1-yl]pyren-1-amine?
The canonical SMILES for N-(4-tert-butylphenyl)-N-[4-(9,9-dimethyl-7-phenylfluoren-2-yl)cyclohexa-1,3-dien-1-yl]pyren-1-amine is CC(C)(C)c1ccc(N(C2=CC=C(c3ccc4c(c3)C(C)(C)c3cc(-c5ccccc5)ccc3-4)CC2)c2ccc3ccc4cccc5ccc2c3c45)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-N-[4-(9,9-dimethyl-7-phenylfluoren-2-yl)cyclohexa-1,3-dien-1-yl]pyren-1-amine?
The InChIKey is RFWJFCFJTVUIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H45N/c1-52(2,3)41-22-26-43(27-23-41)54(49-31-21-38-15-14-36-12-9-13-37-18-30-46(49)51(38)50(36)37)42-24-16-35(17-25-42)40-20-29-45-44-28-19-39(34-10-7-6-8-11-34)32-47(44)53(4,5)48(45)33-40/h6-16,18-24,26-33H,17,25H2,1-5H3.
What are the key properties of N-(4-tert-butylphenyl)-N-[4-(9,9-dimethyl-7-phenylfluoren-2-yl)cyclohexa-1,3-dien-1-yl]pyren-1-amine?
N-(4-tert-butylphenyl)-N-[4-(9,9-dimethyl-7-phenylfluoren-2-yl)cyclohexa-1,3-dien-1-yl]pyren-1-amine has a molecular weight of 695.95 g/mol, XLogP of 14.75, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-N-[4-(9,9-dimethyl-7-phenylfluoren-2-yl)cyclohexa-1,3-dien-1-yl]pyren-1-amine is sourced from PubChem (CID 58918299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).