3-[7-[(E)-2-[7-[(E)-2-[7-(1,2,3,4,4a,5,6,8a-octahydroquinolin-3-yl)-5,6,9,10-tetrahydrophenanthren-2-yl]ethenyl]-9,9-diethyl-3,4,4b,5,6,8a-hexahydrofluoren-2-yl]ethenyl]-3,4,4a,4b,5,8,8a,9,10,10a-decahydrophenanthren-2-yl]-4,4a,5,6,7,8-hexahydroquinoline

C67H82N2 — CID 88995330

IUPAC3-[7-[(E)-2-[7-[(E)-2-[7-(1,2,3,4,4a,5,6,8a-octahydroquinolin-3-yl)-5,6,9,10-tetrahydrophenanthren-2-yl]ethenyl]-9,9-diethyl-3,4,4b,5,6,8a-hexahydrofluoren-2-yl]ethenyl]-3,4,4a,4b,5,8,8a,9,10,10a-decahydrophenanthren-2-yl]-4,4a,5,6,7,8-hexahydroquinoline
SMILESCCC1(CC)C2=C(CCC(/C=C/C3=CCC4C(CCC5C=C(C6=CN=C7CCCCC7C6)CCC54)C3)=C2)C2CCC(/C=C/c3ccc4c(c3)CCC3=C4CCC(C4CNC5C=CCCC5C4)=C3)=CC21
InChIInChI=1S/C67H82N2/c1-3-67(4-2)63-35-45(15-13-43-17-27-57-49(33-43)21-23-51-37-47(25-31-59(51)57)55-39-53-9-5-7-11-65(53)68-41-55)19-29-61(63)62-30-20-46(36-64(62)67)16-14-44-18-28-58-50(34-44)22-24-52-38-48(26-32-60(52)58)56-40-54-10-6-8-12-66(54)69-42-56/h7,11,13-18,27,33,35-38,42,50,52-55,58,60-61,63,65,68H,3-6,8-10,12,19-26,28-32,34,39-41H2,1-2H3/b15-13+,16-14+
InChIKeyNRNHCMPQBPFOGB-WXUKJITCSA-N
MW915.41 g/mol
LogP17.03
Rot. Bonds8

About 3-[7-[(E)-2-[7-[(E)-2-[7-(1,2,3,4,4a,5,6,8a-octahydroquinolin-3-yl)-5,6,9,10-tetrahydrophenanthren-2-yl]ethenyl]-9,9-diethyl-3,4,4b,5,6,8a-hexahydrofluoren-2-yl]ethenyl]-3,4,4a,4b,5,8,8a,9,10,10a-decahydrophenanthren-2-yl]-4,4a,5,6,7,8-hexahydroquinoline

3-[7-[(E)-2-[7-[(E)-2-[7-(1,2,3,4,4a,5,6,8a-octahydroquinolin-3-yl)-5,6,9,10-tetrahydrophenanthren-2-yl]ethenyl]-9,9-diethyl-3,4,4b,5,6,8a-hexahydrofluoren-2-yl]ethenyl]-3,4,4a,4b,5,8,8a,9,10,10a-decahydrophenanthren-2-yl]-4,4a,5,6,7,8-hexahydroquinoline (PubChem CID 88995330) has the molecular formula C67H82N2 and a molecular weight of 915.41 g/mol. Its IUPAC name is 3-[7-[(E)-2-[7-[(E)-2-[7-(1,2,3,4,4a,5,6,8a-octahydroquinolin-3-yl)-5,6,9,10-tetrahydrophenanthren-2-yl]ethenyl]-9,9-diethyl-3,4,4b,5,6,8a-hexahydrofluoren-2-yl]ethenyl]-3,4,4a,4b,5,8,8a,9,10,10a-decahydrophenanthren-2-yl]-4,4a,5,6,7,8-hexahydroquinoline.

Molecular Properties

Compound Name3-[7-[(E)-2-[7-[(E)-2-[7-(1,2,3,4,4a,5,6,8a-octahydroquinolin-3-yl)-5,6,9,10-tetrahydrophenanthren-2-yl]ethenyl]-9,9-diethyl-3,4,4b,5,6,8a-hexahydrofluoren-2-yl]ethenyl]-3,4,4a,4b,5,8,8a,9,10,10a-decahydrophenanthren-2-yl]-4,4a,5,6,7,8-hexahydroquinoline
PubChem CID88995330
Molecular FormulaC67H82N2
Molecular Weight915.41 g/mol
Exact Mass914.65
IUPAC Name3-[7-[(E)-2-[7-[(E)-2-[7-(1,2,3,4,4a,5,6,8a-octahydroquinolin-3-yl)-5,6,9,10-tetrahydrophenanthren-2-yl]ethenyl]-9,9-diethyl-3,4,4b,5,6,8a-hexahydrofluoren-2-yl]ethenyl]-3,4,4a,4b,5,8,8a,9,10,10a-decahydrophenanthren-2-yl]-4,4a,5,6,7,8-hexahydroquinoline
SMILESCCC1(CC)C2=C(CCC(/C=C/C3=CCC4C(CCC5C=C(C6=CN=C7CCCCC7C6)CCC54)C3)=C2)C2CCC(/C=C/c3ccc4c(c3)CCC3=C4CCC(C4CNC5C=CCCC5C4)=C3)=CC21
InChIInChI=1S/C67H82N2/c1-3-67(4-2)63-35-45(15-13-43-17-27-57-49(33-43)21-23-51-37-47(25-31-59(51)57)55-39-53-9-5-7-11-65(53)68-41-55)19-29-61(63)62-30-20-46(36-64(62)67)16-14-44-18-28-58-50(34-44)22-24-52-38-48(26-32-60(52)58)56-40-54-10-6-8-12-66(54)69-42-56/h7,11,13-18,27,33,35-38,42,50,52-55,58,60-61,63,65,68H,3-6,8-10,12,19-26,28-32,34,39-41H2,1-2H3/b15-13+,16-14+
InChIKeyNRNHCMPQBPFOGB-WXUKJITCSA-N
XLogP17.03
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.41
LogP ≤ 517.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[7-[(E)-2-[7-[(E)-2-[7-(1,2,3,4,4a,5,6,8a-octahydroquinolin-3-yl)-5,6,9,10-tetrahydrophenanthren-2-yl]ethenyl]-9,9-diethyl-3,4,4b,5,6,8a-hexahydrofluoren-2-yl]ethenyl]-3,4,4a,4b,5,8,8a,9,10,10a-decahydrophenanthren-2-yl]-4,4a,5,6,7,8-hexahydroquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[(E)-2-[7-[(E)-2-[7-(1,2,3,4,4a,5,6,8a-octahydroquinolin-3-yl)-5,6,9,10-tetrahydrophenanthren-2-yl]ethenyl]-9,9-diethyl-3,4,4b,5,6,8a-hexahydrofluoren-2-yl]ethenyl]-3,4,4a,4b,5,8,8a,9,10,10a-decahydrophenanthren-2-yl]-4,4a,5,6,7,8-hexahydroquinoline?
The IUPAC name of 3-[7-[(E)-2-[7-[(E)-2-[7-(1,2,3,4,4a,5,6,8a-octahydroquinolin-3-yl)-5,6,9,10-tetrahydrophenanthren-2-yl]ethenyl]-9,9-diethyl-3,4,4b,5,6,8a-hexahydrofluoren-2-yl]ethenyl]-3,4,4a,4b,5,8,8a,9,10,10a-decahydrophenanthren-2-yl]-4,4a,5,6,7,8-hexahydroquinoline (CID 88995330) is 3-[7-[(E)-2-[7-[(E)-2-[7-(1,2,3,4,4a,5,6,8a-octahydroquinolin-3-yl)-5,6,9,10-tetrahydrophenanthren-2-yl]ethenyl]-9,9-diethyl-3,4,4b,5,6,8a-hexahydrofluoren-2-yl]ethenyl]-3,4,4a,4b,5,8,8a,9,10,10a-decahydrophenanthren-2-yl]-4,4a,5,6,7,8-hexahydroquinoline.
What is the SMILES notation for 3-[7-[(E)-2-[7-[(E)-2-[7-(1,2,3,4,4a,5,6,8a-octahydroquinolin-3-yl)-5,6,9,10-tetrahydrophenanthren-2-yl]ethenyl]-9,9-diethyl-3,4,4b,5,6,8a-hexahydrofluoren-2-yl]ethenyl]-3,4,4a,4b,5,8,8a,9,10,10a-decahydrophenanthren-2-yl]-4,4a,5,6,7,8-hexahydroquinoline?
The canonical SMILES for 3-[7-[(E)-2-[7-[(E)-2-[7-(1,2,3,4,4a,5,6,8a-octahydroquinolin-3-yl)-5,6,9,10-tetrahydrophenanthren-2-yl]ethenyl]-9,9-diethyl-3,4,4b,5,6,8a-hexahydrofluoren-2-yl]ethenyl]-3,4,4a,4b,5,8,8a,9,10,10a-decahydrophenanthren-2-yl]-4,4a,5,6,7,8-hexahydroquinoline is CCC1(CC)C2=C(CCC(/C=C/C3=CCC4C(CCC5C=C(C6=CN=C7CCCCC7C6)CCC54)C3)=C2)C2CCC(/C=C/c3ccc4c(c3)CCC3=C4CCC(C4CNC5C=CCCC5C4)=C3)=CC21.
What is the InChIKey of 3-[7-[(E)-2-[7-[(E)-2-[7-(1,2,3,4,4a,5,6,8a-octahydroquinolin-3-yl)-5,6,9,10-tetrahydrophenanthren-2-yl]ethenyl]-9,9-diethyl-3,4,4b,5,6,8a-hexahydrofluoren-2-yl]ethenyl]-3,4,4a,4b,5,8,8a,9,10,10a-decahydrophenanthren-2-yl]-4,4a,5,6,7,8-hexahydroquinoline?
The InChIKey is NRNHCMPQBPFOGB-WXUKJITCSA-N. The full InChI is InChI=1S/C67H82N2/c1-3-67(4-2)63-35-45(15-13-43-17-27-57-49(33-43)21-23-51-37-47(25-31-59(51)57)55-39-53-9-5-7-11-65(53)68-41-55)19-29-61(63)62-30-20-46(36-64(62)67)16-14-44-18-28-58-50(34-44)22-24-52-38-48(26-32-60(52)58)56-40-54-10-6-8-12-66(54)69-42-56/h7,11,13-18,27,33,35-38,42,50,52-55,58,60-61,63,65,68H,3-6,8-10,12,19-26,28-32,34,39-41H2,1-2H3/b15-13+,16-14+.
What are the key properties of 3-[7-[(E)-2-[7-[(E)-2-[7-(1,2,3,4,4a,5,6,8a-octahydroquinolin-3-yl)-5,6,9,10-tetrahydrophenanthren-2-yl]ethenyl]-9,9-diethyl-3,4,4b,5,6,8a-hexahydrofluoren-2-yl]ethenyl]-3,4,4a,4b,5,8,8a,9,10,10a-decahydrophenanthren-2-yl]-4,4a,5,6,7,8-hexahydroquinoline?
3-[7-[(E)-2-[7-[(E)-2-[7-(1,2,3,4,4a,5,6,8a-octahydroquinolin-3-yl)-5,6,9,10-tetrahydrophenanthren-2-yl]ethenyl]-9,9-diethyl-3,4,4b,5,6,8a-hexahydrofluoren-2-yl]ethenyl]-3,4,4a,4b,5,8,8a,9,10,10a-decahydrophenanthren-2-yl]-4,4a,5,6,7,8-hexahydroquinoline has a molecular weight of 915.41 g/mol, XLogP of 17.03, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[(E)-2-[7-[(E)-2-[7-(1,2,3,4,4a,5,6,8a-octahydroquinolin-3-yl)-5,6,9,10-tetrahydrophenanthren-2-yl]ethenyl]-9,9-diethyl-3,4,4b,5,6,8a-hexahydrofluoren-2-yl]ethenyl]-3,4,4a,4b,5,8,8a,9,10,10a-decahydrophenanthren-2-yl]-4,4a,5,6,7,8-hexahydroquinoline is sourced from PubChem (CID 88995330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).