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

C79H64N2 — CID 58905963

IUPACN-(4-tert-butylphenyl)-N-[4-[7-[4-(4-tert-butyl-N-pyren-1-ylanilino)phenyl]-9,9-dimethylfluoren-2-yl]phenyl]pyren-1-amine
SMILESCC(C)(C)c1ccc(N(c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc(N(c6ccc(C(C)(C)C)cc6)c6ccc7ccc8cccc9ccc6c7c89)cc5)ccc3-4)cc2)c2ccc3ccc4cccc5ccc2c3c45)cc1
InChIInChI=1S/C79H64N2/c1-77(2,3)59-29-37-63(38-30-59)80(71-45-27-55-17-15-51-11-9-13-53-23-43-67(71)75(55)73(51)53)61-33-19-49(20-34-61)57-25-41-65-66-42-26-58(48-70(66)79(7,8)69(65)47-57)50-21-35-62(36-22-50)81(64-39-31-60(32-40-64)78(4,5)6)72-46-28-56-18-16-52-12-10-14-54-24-44-68(72)76(56)74(52)54/h9-48H,1-8H3
InChIKeyBYIAXGMSTJWFBF-UHFFFAOYSA-N
MW1041.39 g/mol
LogP22.66
Rot. Bonds8

About 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

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 (PubChem CID 58905963) has the molecular formula C79H64N2 and a molecular weight of 1041.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-N-[4-[7-[4-(4-tert-butyl-N-pyren-1-ylanilino)phenyl]-9,9-dimethylfluoren-2-yl]phenyl]pyren-1-amine
PubChem CID58905963
Molecular FormulaC79H64N2
Molecular Weight1041.39 g/mol
Exact Mass1040.51
IUPAC NameN-(4-tert-butylphenyl)-N-[4-[7-[4-(4-tert-butyl-N-pyren-1-ylanilino)phenyl]-9,9-dimethylfluoren-2-yl]phenyl]pyren-1-amine
SMILESCC(C)(C)c1ccc(N(c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc(N(c6ccc(C(C)(C)C)cc6)c6ccc7ccc8cccc9ccc6c7c89)cc5)ccc3-4)cc2)c2ccc3ccc4cccc5ccc2c3c45)cc1
InChIInChI=1S/C79H64N2/c1-77(2,3)59-29-37-63(38-30-59)80(71-45-27-55-17-15-51-11-9-13-53-23-43-67(71)75(55)73(51)53)61-33-19-49(20-34-61)57-25-41-65-66-42-26-58(48-70(66)79(7,8)69(65)47-57)50-21-35-62(36-22-50)81(64-39-31-60(32-40-64)78(4,5)6)72-46-28-56-18-16-52-12-10-14-54-24-44-68(72)76(56)74(52)54/h9-48H,1-8H3
InChIKeyBYIAXGMSTJWFBF-UHFFFAOYSA-N
XLogP22.66
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001041.39
LogP ≤ 522.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[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
7,7-dimethyl-9-phenyl-N,N-bis[4-(4-phenylphenyl)phenyl]benzo[a]phenalen-1-amine
CID 167232078
1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)pyrene-1,3-diamine
CID 146497193
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
1-[9,9-dimethyl-7-(4-pyren-1-ylphenyl)fluoren-2-yl]-6-phenylpyrene
CID 156656858
N-[4-(4-tert-butylphenyl)phenyl]-N-[1-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-11,11-dimethylbenzo[b]fluoren-3-amine
CID 168801947
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
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
1-N,6-N-bis[3-(3,5-ditert-butylphenyl)phenyl]-1-N,6-N-bis[4-(3,5-ditert-butylphenyl)phenyl]pyrene-1,6-diamine
CID 162778340
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
N-[9-tert-butyl-9-[9-tert-butyl-2-[(9,9-dimethylfluoren-2-yl)-pyren-1-ylamino]fluoren-9-yl]fluoren-2-yl]-N-(9,9-dimethylfluoren-2-yl)pyren-1-amine
CID 134432412

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccc(N(c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc(N(c6ccc(C(C)(C)C)cc6)c6ccc7ccc8cccc9ccc6c7c89)cc5)ccc3-4)cc2)c2ccc3ccc4cccc5ccc2c3c45)cc1.
What is the InChIKey of 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?
The InChIKey is BYIAXGMSTJWFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H64N2/c1-77(2,3)59-29-37-63(38-30-59)80(71-45-27-55-17-15-51-11-9-13-53-23-43-67(71)75(55)73(51)53)61-33-19-49(20-34-61)57-25-41-65-66-42-26-58(48-70(66)79(7,8)69(65)47-57)50-21-35-62(36-22-50)81(64-39-31-60(32-40-64)78(4,5)6)72-46-28-56-18-16-52-12-10-14-54-24-44-68(72)76(56)74(52)54/h9-48H,1-8H3.
What are the key properties of 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?
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 has a molecular weight of 1041.39 g/mol, XLogP of 22.66, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58905963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).