N-[2-[4-(3,4,4a,5,6,9a-hexahydrocarbazol-9-yl)cyclohexa-1,3-dien-1-yl]cyclohex-3-en-1-yl]-4-[9-(cyclohexen-1-yl)-9-phenyl-4b,5,6,7,8,8a-hexahydrofluoren-2-yl]-4,4a-dihydronaphthalen-1-amine

C59H64N2 — CID 130349580

IUPACN-[2-[4-(3,4,4a,5,6,9a-hexahydrocarbazol-9-yl)cyclohexa-1,3-dien-1-yl]cyclohex-3-en-1-yl]-4-[9-(cyclohexen-1-yl)-9-phenyl-4b,5,6,7,8,8a-hexahydrofluoren-2-yl]-4,4a-dihydronaphthalen-1-amine
SMILESC1=CC2=C(NC3CCC=CC3C3=CC=C(N4C5=C(CCC=C5)C5CCC=CC54)CC3)C=CC(c3ccc4c(c3)C(C3=CCCCC3)(c3ccccc3)C3CCCCC43)C2C=C1
InChIInChI=1S/C59H64N2/c1-3-17-42(18-4-1)59(43-19-5-2-6-20-43)53-27-13-9-23-48(53)49-36-33-41(39-54(49)59)45-37-38-56(50-24-8-7-22-47(45)50)60-55-28-14-10-21-46(55)40-31-34-44(35-32-40)61-57-29-15-11-25-51(57)52-26-12-16-30-58(52)61/h1,3-4,7-8,10,15-19,21-22,24,29-31,33-34,36-39,45-48,51,53,55,57,60H,2,5-6,9,11-14,20,23,25-28,32,35H2
InChIKeyYMJLULGFCKSSFV-UHFFFAOYSA-N
MW801.17 g/mol
LogP14.19
Rot. Bonds7

About N-[2-[4-(3,4,4a,5,6,9a-hexahydrocarbazol-9-yl)cyclohexa-1,3-dien-1-yl]cyclohex-3-en-1-yl]-4-[9-(cyclohexen-1-yl)-9-phenyl-4b,5,6,7,8,8a-hexahydrofluoren-2-yl]-4,4a-dihydronaphthalen-1-amine

N-[2-[4-(3,4,4a,5,6,9a-hexahydrocarbazol-9-yl)cyclohexa-1,3-dien-1-yl]cyclohex-3-en-1-yl]-4-[9-(cyclohexen-1-yl)-9-phenyl-4b,5,6,7,8,8a-hexahydrofluoren-2-yl]-4,4a-dihydronaphthalen-1-amine (PubChem CID 130349580) has the molecular formula C59H64N2 and a molecular weight of 801.17 g/mol. Its IUPAC name is N-[2-[4-(3,4,4a,5,6,9a-hexahydrocarbazol-9-yl)cyclohexa-1,3-dien-1-yl]cyclohex-3-en-1-yl]-4-[9-(cyclohexen-1-yl)-9-phenyl-4b,5,6,7,8,8a-hexahydrofluoren-2-yl]-4,4a-dihydronaphthalen-1-amine.

Molecular Properties

Compound NameN-[2-[4-(3,4,4a,5,6,9a-hexahydrocarbazol-9-yl)cyclohexa-1,3-dien-1-yl]cyclohex-3-en-1-yl]-4-[9-(cyclohexen-1-yl)-9-phenyl-4b,5,6,7,8,8a-hexahydrofluoren-2-yl]-4,4a-dihydronaphthalen-1-amine
PubChem CID130349580
Molecular FormulaC59H64N2
Molecular Weight801.17 g/mol
Exact Mass800.51
IUPAC NameN-[2-[4-(3,4,4a,5,6,9a-hexahydrocarbazol-9-yl)cyclohexa-1,3-dien-1-yl]cyclohex-3-en-1-yl]-4-[9-(cyclohexen-1-yl)-9-phenyl-4b,5,6,7,8,8a-hexahydrofluoren-2-yl]-4,4a-dihydronaphthalen-1-amine
SMILESC1=CC2=C(NC3CCC=CC3C3=CC=C(N4C5=C(CCC=C5)C5CCC=CC54)CC3)C=CC(c3ccc4c(c3)C(C3=CCCCC3)(c3ccccc3)C3CCCCC43)C2C=C1
InChIInChI=1S/C59H64N2/c1-3-17-42(18-4-1)59(43-19-5-2-6-20-43)53-27-13-9-23-48(53)49-36-33-41(39-54(49)59)45-37-38-56(50-24-8-7-22-47(45)50)60-55-28-14-10-21-46(55)40-31-34-44(35-32-40)61-57-29-15-11-25-51(57)52-26-12-16-30-58(52)61/h1,3-4,7-8,10,15-19,21-22,24,29-31,33-34,36-39,45-48,51,53,55,57,60H,2,5-6,9,11-14,20,23,25-28,32,35H2
InChIKeyYMJLULGFCKSSFV-UHFFFAOYSA-N
XLogP14.19
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.17
LogP ≤ 514.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[2-[4-(3,4,4a,5,6,9a-hexahydrocarbazol-9-yl)cyclohexa-1,3-dien-1-yl]cyclohex-3-en-1-yl]-4-[9-(cyclohexen-1-yl)-9-phenyl-4b,5,6,7,8,8a-hexahydrofluoren-2-yl]-4,4a-dihydronaphthalen-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3,4,4a,5,6,9a-hexahydrocarbazol-9-yl)cyclohexa-1,3-dien-1-yl]cyclohex-3-en-1-yl]-4-[9-(cyclohexen-1-yl)-9-phenyl-4b,5,6,7,8,8a-hexahydrofluoren-2-yl]-4,4a-dihydronaphthalen-1-amine?
The IUPAC name of N-[2-[4-(3,4,4a,5,6,9a-hexahydrocarbazol-9-yl)cyclohexa-1,3-dien-1-yl]cyclohex-3-en-1-yl]-4-[9-(cyclohexen-1-yl)-9-phenyl-4b,5,6,7,8,8a-hexahydrofluoren-2-yl]-4,4a-dihydronaphthalen-1-amine (CID 130349580) is N-[2-[4-(3,4,4a,5,6,9a-hexahydrocarbazol-9-yl)cyclohexa-1,3-dien-1-yl]cyclohex-3-en-1-yl]-4-[9-(cyclohexen-1-yl)-9-phenyl-4b,5,6,7,8,8a-hexahydrofluoren-2-yl]-4,4a-dihydronaphthalen-1-amine.
What is the SMILES notation for N-[2-[4-(3,4,4a,5,6,9a-hexahydrocarbazol-9-yl)cyclohexa-1,3-dien-1-yl]cyclohex-3-en-1-yl]-4-[9-(cyclohexen-1-yl)-9-phenyl-4b,5,6,7,8,8a-hexahydrofluoren-2-yl]-4,4a-dihydronaphthalen-1-amine?
The canonical SMILES for N-[2-[4-(3,4,4a,5,6,9a-hexahydrocarbazol-9-yl)cyclohexa-1,3-dien-1-yl]cyclohex-3-en-1-yl]-4-[9-(cyclohexen-1-yl)-9-phenyl-4b,5,6,7,8,8a-hexahydrofluoren-2-yl]-4,4a-dihydronaphthalen-1-amine is C1=CC2=C(NC3CCC=CC3C3=CC=C(N4C5=C(CCC=C5)C5CCC=CC54)CC3)C=CC(c3ccc4c(c3)C(C3=CCCCC3)(c3ccccc3)C3CCCCC43)C2C=C1.
What is the InChIKey of N-[2-[4-(3,4,4a,5,6,9a-hexahydrocarbazol-9-yl)cyclohexa-1,3-dien-1-yl]cyclohex-3-en-1-yl]-4-[9-(cyclohexen-1-yl)-9-phenyl-4b,5,6,7,8,8a-hexahydrofluoren-2-yl]-4,4a-dihydronaphthalen-1-amine?
The InChIKey is YMJLULGFCKSSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H64N2/c1-3-17-42(18-4-1)59(43-19-5-2-6-20-43)53-27-13-9-23-48(53)49-36-33-41(39-54(49)59)45-37-38-56(50-24-8-7-22-47(45)50)60-55-28-14-10-21-46(55)40-31-34-44(35-32-40)61-57-29-15-11-25-51(57)52-26-12-16-30-58(52)61/h1,3-4,7-8,10,15-19,21-22,24,29-31,33-34,36-39,45-48,51,53,55,57,60H,2,5-6,9,11-14,20,23,25-28,32,35H2.
What are the key properties of N-[2-[4-(3,4,4a,5,6,9a-hexahydrocarbazol-9-yl)cyclohexa-1,3-dien-1-yl]cyclohex-3-en-1-yl]-4-[9-(cyclohexen-1-yl)-9-phenyl-4b,5,6,7,8,8a-hexahydrofluoren-2-yl]-4,4a-dihydronaphthalen-1-amine?
N-[2-[4-(3,4,4a,5,6,9a-hexahydrocarbazol-9-yl)cyclohexa-1,3-dien-1-yl]cyclohex-3-en-1-yl]-4-[9-(cyclohexen-1-yl)-9-phenyl-4b,5,6,7,8,8a-hexahydrofluoren-2-yl]-4,4a-dihydronaphthalen-1-amine has a molecular weight of 801.17 g/mol, XLogP of 14.19, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3,4,4a,5,6,9a-hexahydrocarbazol-9-yl)cyclohexa-1,3-dien-1-yl]cyclohex-3-en-1-yl]-4-[9-(cyclohexen-1-yl)-9-phenyl-4b,5,6,7,8,8a-hexahydrofluoren-2-yl]-4,4a-dihydronaphthalen-1-amine is sourced from PubChem (CID 130349580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).