N-[2-[4-(3,4,5,6,10,10a-hexahydrophenanthren-9-yl)-2,3-dihydronaphthalen-1-yl]-5-[5-[(Z)-5-iminopent-3-en-2-yl]cyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-amine

C51H60N2 — CID 88530187

IUPACN-[2-[4-(3,4,5,6,10,10a-hexahydrophenanthren-9-yl)-2,3-dihydronaphthalen-1-yl]-5-[5-[(Z)-5-iminopent-3-en-2-yl]cyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-amine
SMILES[H]/N=C/C=C\C(C)C1CC=CC(C2=CC=C(C3=c4ccccc4=C(C4=C5C=CCCC5=C5CCC=CC5C4)CC3)C(NC3CCC=C4CCCCC43)C2)C1
InChIInChI=1S/C51H60N2/c1-34(13-12-30-52)36-17-10-18-37(31-36)38-26-27-48(51(33-38)53-50-25-11-16-35-14-2-5-20-41(35)50)46-28-29-47(44-23-8-7-22-43(44)46)49-32-39-15-3-4-19-40(39)42-21-6-9-24-45(42)49/h3,7-10,12-13,15-16,18,22-24,26-27,30,34,36-37,39,41,50-53H,2,4-6,11,14,17,19-21,25,28-29,31-33H2,1H3/b13-12-,52-30+
InChIKeyZUYNJQODBZYQAX-ZTGZAUCLSA-N
MW701.06 g/mol
LogP11.01
Rot. Bonds8

About N-[2-[4-(3,4,5,6,10,10a-hexahydrophenanthren-9-yl)-2,3-dihydronaphthalen-1-yl]-5-[5-[(Z)-5-iminopent-3-en-2-yl]cyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-amine

N-[2-[4-(3,4,5,6,10,10a-hexahydrophenanthren-9-yl)-2,3-dihydronaphthalen-1-yl]-5-[5-[(Z)-5-iminopent-3-en-2-yl]cyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-amine (PubChem CID 88530187) has the molecular formula C51H60N2 and a molecular weight of 701.06 g/mol. Its IUPAC name is N-[2-[4-(3,4,5,6,10,10a-hexahydrophenanthren-9-yl)-2,3-dihydronaphthalen-1-yl]-5-[5-[(Z)-5-iminopent-3-en-2-yl]cyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-amine.

Molecular Properties

Compound NameN-[2-[4-(3,4,5,6,10,10a-hexahydrophenanthren-9-yl)-2,3-dihydronaphthalen-1-yl]-5-[5-[(Z)-5-iminopent-3-en-2-yl]cyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-amine
PubChem CID88530187
Molecular FormulaC51H60N2
Molecular Weight701.06 g/mol
Exact Mass700.48
IUPAC NameN-[2-[4-(3,4,5,6,10,10a-hexahydrophenanthren-9-yl)-2,3-dihydronaphthalen-1-yl]-5-[5-[(Z)-5-iminopent-3-en-2-yl]cyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-amine
SMILES[H]/N=C/C=C\C(C)C1CC=CC(C2=CC=C(C3=c4ccccc4=C(C4=C5C=CCCC5=C5CCC=CC5C4)CC3)C(NC3CCC=C4CCCCC43)C2)C1
InChIInChI=1S/C51H60N2/c1-34(13-12-30-52)36-17-10-18-37(31-36)38-26-27-48(51(33-38)53-50-25-11-16-35-14-2-5-20-41(35)50)46-28-29-47(44-23-8-7-22-43(44)46)49-32-39-15-3-4-19-40(39)42-21-6-9-24-45(42)49/h3,7-10,12-13,15-16,18,22-24,26-27,30,34,36-37,39,41,50-53H,2,4-6,11,14,17,19-21,25,28-29,31-33H2,1H3/b13-12-,52-30+
InChIKeyZUYNJQODBZYQAX-ZTGZAUCLSA-N
XLogP11.01
TPSA35.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.06
LogP ≤ 511.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[2-[4-(3,4,5,6,10,10a-hexahydrophenanthren-9-yl)-2,3-dihydronaphthalen-1-yl]-5-[5-[(Z)-5-iminopent-3-en-2-yl]cyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3,4,5,6,10,10a-hexahydrophenanthren-9-yl)-2,3-dihydronaphthalen-1-yl]-5-[5-[(Z)-5-iminopent-3-en-2-yl]cyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-amine?
The IUPAC name of N-[2-[4-(3,4,5,6,10,10a-hexahydrophenanthren-9-yl)-2,3-dihydronaphthalen-1-yl]-5-[5-[(Z)-5-iminopent-3-en-2-yl]cyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-amine (CID 88530187) is N-[2-[4-(3,4,5,6,10,10a-hexahydrophenanthren-9-yl)-2,3-dihydronaphthalen-1-yl]-5-[5-[(Z)-5-iminopent-3-en-2-yl]cyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-amine.
What is the SMILES notation for N-[2-[4-(3,4,5,6,10,10a-hexahydrophenanthren-9-yl)-2,3-dihydronaphthalen-1-yl]-5-[5-[(Z)-5-iminopent-3-en-2-yl]cyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-amine?
The canonical SMILES for N-[2-[4-(3,4,5,6,10,10a-hexahydrophenanthren-9-yl)-2,3-dihydronaphthalen-1-yl]-5-[5-[(Z)-5-iminopent-3-en-2-yl]cyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-amine is [H]/N=C/C=C\C(C)C1CC=CC(C2=CC=C(C3=c4ccccc4=C(C4=C5C=CCCC5=C5CCC=CC5C4)CC3)C(NC3CCC=C4CCCCC43)C2)C1.
What is the InChIKey of N-[2-[4-(3,4,5,6,10,10a-hexahydrophenanthren-9-yl)-2,3-dihydronaphthalen-1-yl]-5-[5-[(Z)-5-iminopent-3-en-2-yl]cyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-amine?
The InChIKey is ZUYNJQODBZYQAX-ZTGZAUCLSA-N. The full InChI is InChI=1S/C51H60N2/c1-34(13-12-30-52)36-17-10-18-37(31-36)38-26-27-48(51(33-38)53-50-25-11-16-35-14-2-5-20-41(35)50)46-28-29-47(44-23-8-7-22-43(44)46)49-32-39-15-3-4-19-40(39)42-21-6-9-24-45(42)49/h3,7-10,12-13,15-16,18,22-24,26-27,30,34,36-37,39,41,50-53H,2,4-6,11,14,17,19-21,25,28-29,31-33H2,1H3/b13-12-,52-30+.
What are the key properties of N-[2-[4-(3,4,5,6,10,10a-hexahydrophenanthren-9-yl)-2,3-dihydronaphthalen-1-yl]-5-[5-[(Z)-5-iminopent-3-en-2-yl]cyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-amine?
N-[2-[4-(3,4,5,6,10,10a-hexahydrophenanthren-9-yl)-2,3-dihydronaphthalen-1-yl]-5-[5-[(Z)-5-iminopent-3-en-2-yl]cyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-amine has a molecular weight of 701.06 g/mol, XLogP of 11.01, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3,4,5,6,10,10a-hexahydrophenanthren-9-yl)-2,3-dihydronaphthalen-1-yl]-5-[5-[(Z)-5-iminopent-3-en-2-yl]cyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-amine is sourced from PubChem (CID 88530187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).