N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine

C53H41N — CID 155483675

IUPACN-(4-tert-butylcyclohexa-1,3-dien-1-yl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine
SMILESCC(C)(C)C1=CC=C(N(c2ccc3c(c2)-c2ccccc2C32c3ccccc3-c3ccccc32)c2ccc3c4ccccc4c4ccccc4c3c2)CC1
InChIInChI=1S/C53H41N/c1-52(2,3)34-24-26-35(27-25-34)54(36-28-30-42-40-16-5-4-14-38(40)39-15-6-7-17-41(39)46(42)32-36)37-29-31-51-47(33-37)45-20-10-13-23-50(45)53(51)48-21-11-8-18-43(48)44-19-9-12-22-49(44)53/h4-24,26,28-33H,25,27H2,1-3H3
InChIKeyNHMXMXSIVHBULX-UHFFFAOYSA-N
MW691.92 g/mol
LogP14.28
Rot. Bonds3

About N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine

N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine (PubChem CID 155483675) has the molecular formula C53H41N and a molecular weight of 691.92 g/mol. Its IUPAC name is N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine.

Molecular Properties

Compound NameN-(4-tert-butylcyclohexa-1,3-dien-1-yl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine
PubChem CID155483675
Molecular FormulaC53H41N
Molecular Weight691.92 g/mol
Exact Mass691.32
IUPAC NameN-(4-tert-butylcyclohexa-1,3-dien-1-yl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine
SMILESCC(C)(C)C1=CC=C(N(c2ccc3c(c2)-c2ccccc2C32c3ccccc3-c3ccccc32)c2ccc3c4ccccc4c4ccccc4c3c2)CC1
InChIInChI=1S/C53H41N/c1-52(2,3)34-24-26-35(27-25-34)54(36-28-30-42-40-16-5-4-14-38(40)39-15-6-7-17-41(39)46(42)32-36)37-29-31-51-47(33-37)45-20-10-13-23-50(45)53(51)48-21-11-8-18-43(48)44-19-9-12-22-49(44)53/h4-24,26,28-33H,25,27H2,1-3H3
InChIKeyNHMXMXSIVHBULX-UHFFFAOYSA-N
XLogP14.28
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.92
LogP ≤ 514.28
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'-spirobi[fluorene]-3-yl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine
CID 130308589
7-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-2-N-(4-tert-butylphenyl)-2-N,7-N-di(dibenzofuran-4-yl)spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]-2,7-diamine
CID 145276713
N-(4-methylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine
CID 134568085
N-(4-carbazol-9-ylcyclohexa-1,3-dien-1-yl)-N-phenyl-9,9'-spirobi[fluorene]-3-amine
CID 71249474
N-(3-phenylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine
CID 130308471
6-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-2-N-(4-tert-butylphenyl)-2-N,6-N-diphenyl-9,10-bis(4-phenylphenyl)anthracene-2,6-diamine
CID 89152592
N-(9,9-dimethylfluoren-3-yl)-3'-phenanthren-9-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine
CID 138729282
N-(9,9-dimethyl-3-triphenylen-2-ylfluoren-2-yl)-N-phenyl-9,9'-spirobi[fluorene]-3-amine
CID 178165806
N-(9,9-dimethylfluoren-3-yl)-N-(4-phenylphenyl)triphenylen-2-amine
CID 176605475
N-(9-methyl-9-phenylfluoren-3-yl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-4-amine
CID 130308581
N-(2,6-dimethyl-4-phenylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine
CID 130309112
N-(9,9'-spirobi[fluorene]-3-yl)-N-triphenylen-1-yl-9,9'-spirobi[fluorene]-2-amine
CID 130309032

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine?
The IUPAC name of N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine (CID 155483675) is N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine.
What is the SMILES notation for N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine?
The canonical SMILES for N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine is CC(C)(C)C1=CC=C(N(c2ccc3c(c2)-c2ccccc2C32c3ccccc3-c3ccccc32)c2ccc3c4ccccc4c4ccccc4c3c2)CC1.
What is the InChIKey of N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine?
The InChIKey is NHMXMXSIVHBULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H41N/c1-52(2,3)34-24-26-35(27-25-34)54(36-28-30-42-40-16-5-4-14-38(40)39-15-6-7-17-41(39)46(42)32-36)37-29-31-51-47(33-37)45-20-10-13-23-50(45)53(51)48-21-11-8-18-43(48)44-19-9-12-22-49(44)53/h4-24,26,28-33H,25,27H2,1-3H3.
What are the key properties of N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine?
N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine has a molecular weight of 691.92 g/mol, XLogP of 14.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine is sourced from PubChem (CID 155483675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).