5-N-(4-cyclohexa-1,3-dien-1-ylcyclohex-3-en-1-yl)-1-N-(4-cyclohexa-1,3-dien-1-ylcyclohexyl)-1-N,5-N-bis[4-(cyclohexen-1-yl)cyclohexyl]-7,7-dimethyl-1,2,3,3a,4,5,6,6a,8,9,9a,9b-dodecahydrophenalene-1,5-diamine

C63H94N2 — CID 154947603

IUPAC5-N-(4-cyclohexa-1,3-dien-1-ylcyclohex-3-en-1-yl)-1-N-(4-cyclohexa-1,3-dien-1-ylcyclohexyl)-1-N,5-N-bis[4-(cyclohexen-1-yl)cyclohexyl]-7,7-dimethyl-1,2,3,3a,4,5,6,6a,8,9,9a,9b-dodecahydrophenalene-1,5-diamine
SMILESCC1(C)CCC2C3C(CCC2N(C2CCC(C4=CC=CCC4)CC2)C2CCC(C4=CCCCC4)CC2)CC(N(C2CC=C(C4=CC=CCC4)CC2)C2CCC(C4=CCCCC4)CC2)CC31
InChIInChI=1S/C63H94N2/c1-63(2)42-41-59-61(65(56-36-27-51(28-37-56)47-19-11-5-12-20-47)57-38-29-52(30-39-57)48-21-13-6-14-22-48)40-31-53-43-58(44-60(63)62(53)59)64(54-32-23-49(24-33-54)45-15-7-3-8-16-45)55-34-25-50(26-35-55)46-17-9-4-10-18-46/h3,5,7,11,15,17,19,21,23,50-62H,4,6,8-10,12-14,16,18,20,22,24-44H2,1-2H3
InChIKeyOAKXTVUSJPLPNV-UHFFFAOYSA-N
MW879.46 g/mol
LogP16.91
Rot. Bonds10

About 5-N-(4-cyclohexa-1,3-dien-1-ylcyclohex-3-en-1-yl)-1-N-(4-cyclohexa-1,3-dien-1-ylcyclohexyl)-1-N,5-N-bis[4-(cyclohexen-1-yl)cyclohexyl]-7,7-dimethyl-1,2,3,3a,4,5,6,6a,8,9,9a,9b-dodecahydrophenalene-1,5-diamine

5-N-(4-cyclohexa-1,3-dien-1-ylcyclohex-3-en-1-yl)-1-N-(4-cyclohexa-1,3-dien-1-ylcyclohexyl)-1-N,5-N-bis[4-(cyclohexen-1-yl)cyclohexyl]-7,7-dimethyl-1,2,3,3a,4,5,6,6a,8,9,9a,9b-dodecahydrophenalene-1,5-diamine (PubChem CID 154947603) has the molecular formula C63H94N2 and a molecular weight of 879.46 g/mol. Its IUPAC name is 5-N-(4-cyclohexa-1,3-dien-1-ylcyclohex-3-en-1-yl)-1-N-(4-cyclohexa-1,3-dien-1-ylcyclohexyl)-1-N,5-N-bis[4-(cyclohexen-1-yl)cyclohexyl]-7,7-dimethyl-1,2,3,3a,4,5,6,6a,8,9,9a,9b-dodecahydrophenalene-1,5-diamine.

Molecular Properties

Compound Name5-N-(4-cyclohexa-1,3-dien-1-ylcyclohex-3-en-1-yl)-1-N-(4-cyclohexa-1,3-dien-1-ylcyclohexyl)-1-N,5-N-bis[4-(cyclohexen-1-yl)cyclohexyl]-7,7-dimethyl-1,2,3,3a,4,5,6,6a,8,9,9a,9b-dodecahydrophenalene-1,5-diamine
PubChem CID154947603
Molecular FormulaC63H94N2
Molecular Weight879.46 g/mol
Exact Mass878.74
IUPAC Name5-N-(4-cyclohexa-1,3-dien-1-ylcyclohex-3-en-1-yl)-1-N-(4-cyclohexa-1,3-dien-1-ylcyclohexyl)-1-N,5-N-bis[4-(cyclohexen-1-yl)cyclohexyl]-7,7-dimethyl-1,2,3,3a,4,5,6,6a,8,9,9a,9b-dodecahydrophenalene-1,5-diamine
SMILESCC1(C)CCC2C3C(CCC2N(C2CCC(C4=CC=CCC4)CC2)C2CCC(C4=CCCCC4)CC2)CC(N(C2CC=C(C4=CC=CCC4)CC2)C2CCC(C4=CCCCC4)CC2)CC31
InChIInChI=1S/C63H94N2/c1-63(2)42-41-59-61(65(56-36-27-51(28-37-56)47-19-11-5-12-20-47)57-38-29-52(30-39-57)48-21-13-6-14-22-48)40-31-53-43-58(44-60(63)62(53)59)64(54-32-23-49(24-33-54)45-15-7-3-8-16-45)55-34-25-50(26-35-55)46-17-9-4-10-18-46/h3,5,7,11,15,17,19,21,23,50-62H,4,6,8-10,12-14,16,18,20,22,24-44H2,1-2H3
InChIKeyOAKXTVUSJPLPNV-UHFFFAOYSA-N
XLogP16.91
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.46
LogP ≤ 516.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-N-(4-cyclohexa-1,3-dien-1-ylcyclohex-3-en-1-yl)-1-N-(4-cyclohexa-1,3-dien-1-ylcyclohexyl)-1-N,5-N-bis[4-(cyclohexen-1-yl)cyclohexyl]-7,7-dimethyl-1,2,3,3a,4,5,6,6a,8,9,9a,9b-dodecahydrophenalene-1,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-N-(4-cyclohexa-1,3-dien-1-ylcyclohex-3-en-1-yl)-1-N-(4-cyclohexa-1,3-dien-1-ylcyclohexyl)-1-N,5-N-bis[4-(cyclohexen-1-yl)cyclohexyl]-7,7-dimethyl-1,2,3,3a,4,5,6,6a,8,9,9a,9b-dodecahydrophenalene-1,5-diamine?
The IUPAC name of 5-N-(4-cyclohexa-1,3-dien-1-ylcyclohex-3-en-1-yl)-1-N-(4-cyclohexa-1,3-dien-1-ylcyclohexyl)-1-N,5-N-bis[4-(cyclohexen-1-yl)cyclohexyl]-7,7-dimethyl-1,2,3,3a,4,5,6,6a,8,9,9a,9b-dodecahydrophenalene-1,5-diamine (CID 154947603) is 5-N-(4-cyclohexa-1,3-dien-1-ylcyclohex-3-en-1-yl)-1-N-(4-cyclohexa-1,3-dien-1-ylcyclohexyl)-1-N,5-N-bis[4-(cyclohexen-1-yl)cyclohexyl]-7,7-dimethyl-1,2,3,3a,4,5,6,6a,8,9,9a,9b-dodecahydrophenalene-1,5-diamine.
What is the SMILES notation for 5-N-(4-cyclohexa-1,3-dien-1-ylcyclohex-3-en-1-yl)-1-N-(4-cyclohexa-1,3-dien-1-ylcyclohexyl)-1-N,5-N-bis[4-(cyclohexen-1-yl)cyclohexyl]-7,7-dimethyl-1,2,3,3a,4,5,6,6a,8,9,9a,9b-dodecahydrophenalene-1,5-diamine?
The canonical SMILES for 5-N-(4-cyclohexa-1,3-dien-1-ylcyclohex-3-en-1-yl)-1-N-(4-cyclohexa-1,3-dien-1-ylcyclohexyl)-1-N,5-N-bis[4-(cyclohexen-1-yl)cyclohexyl]-7,7-dimethyl-1,2,3,3a,4,5,6,6a,8,9,9a,9b-dodecahydrophenalene-1,5-diamine is CC1(C)CCC2C3C(CCC2N(C2CCC(C4=CC=CCC4)CC2)C2CCC(C4=CCCCC4)CC2)CC(N(C2CC=C(C4=CC=CCC4)CC2)C2CCC(C4=CCCCC4)CC2)CC31.
What is the InChIKey of 5-N-(4-cyclohexa-1,3-dien-1-ylcyclohex-3-en-1-yl)-1-N-(4-cyclohexa-1,3-dien-1-ylcyclohexyl)-1-N,5-N-bis[4-(cyclohexen-1-yl)cyclohexyl]-7,7-dimethyl-1,2,3,3a,4,5,6,6a,8,9,9a,9b-dodecahydrophenalene-1,5-diamine?
The InChIKey is OAKXTVUSJPLPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H94N2/c1-63(2)42-41-59-61(65(56-36-27-51(28-37-56)47-19-11-5-12-20-47)57-38-29-52(30-39-57)48-21-13-6-14-22-48)40-31-53-43-58(44-60(63)62(53)59)64(54-32-23-49(24-33-54)45-15-7-3-8-16-45)55-34-25-50(26-35-55)46-17-9-4-10-18-46/h3,5,7,11,15,17,19,21,23,50-62H,4,6,8-10,12-14,16,18,20,22,24-44H2,1-2H3.
What are the key properties of 5-N-(4-cyclohexa-1,3-dien-1-ylcyclohex-3-en-1-yl)-1-N-(4-cyclohexa-1,3-dien-1-ylcyclohexyl)-1-N,5-N-bis[4-(cyclohexen-1-yl)cyclohexyl]-7,7-dimethyl-1,2,3,3a,4,5,6,6a,8,9,9a,9b-dodecahydrophenalene-1,5-diamine?
5-N-(4-cyclohexa-1,3-dien-1-ylcyclohex-3-en-1-yl)-1-N-(4-cyclohexa-1,3-dien-1-ylcyclohexyl)-1-N,5-N-bis[4-(cyclohexen-1-yl)cyclohexyl]-7,7-dimethyl-1,2,3,3a,4,5,6,6a,8,9,9a,9b-dodecahydrophenalene-1,5-diamine has a molecular weight of 879.46 g/mol, XLogP of 16.91, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(4-cyclohexa-1,3-dien-1-ylcyclohex-3-en-1-yl)-1-N-(4-cyclohexa-1,3-dien-1-ylcyclohexyl)-1-N,5-N-bis[4-(cyclohexen-1-yl)cyclohexyl]-7,7-dimethyl-1,2,3,3a,4,5,6,6a,8,9,9a,9b-dodecahydrophenalene-1,5-diamine is sourced from PubChem (CID 154947603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).