N-[4-(6-cyclohexa-2,4-dien-1-yl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-N-[4-[(8R)-8-cyclohex-3-en-1-yl-1,7,8,8a-tetrahydronaphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-3,4,5,6,9,10-hexahydrophenanthren-2-amine

C60H63NO — CID 168804283

IUPACN-[4-(6-cyclohexa-2,4-dien-1-yl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-N-[4-[(8R)-8-cyclohex-3-en-1-yl-1,7,8,8a-tetrahydronaphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-3,4,5,6,9,10-hexahydrophenanthren-2-amine
SMILESC1=CCC(C2=CCCC3=C2OC2C=CC(C4C=CC(N(C5=CC6=C(CC5)C5=C(C=CCC5)CC6)C5C=CC(C6C=CC=C7C=CC[C@H](C8CC=CCC8)C76)=CC5)=CC4)=CC32)C=C1
InChIInChI=1S/C60H63NO/c1-3-12-41(13-4-1)53-20-9-17-45-18-10-21-54(59(45)53)44-28-33-49(34-29-44)61(50-35-36-52-47(38-50)25-24-43-16-7-8-19-51(43)52)48-31-26-40(27-32-48)46-30-37-58-57(39-46)56-23-11-22-55(60(56)62-58)42-14-5-2-6-15-42/h1-3,5-7,9-10,14,16-18,21-22,26,28-33,37-42,49,53-54,57-59H,4,8,11-13,15,19-20,23-25,27,34-36H2/t40?,41?,42?,49?,53-,54?,57?,58?,59?/m1/s1
InChIKeyXNDMOXXLVDHHKV-RSSAVQEMSA-N
MW814.17 g/mol
LogP14.70
Rot. Bonds7

About N-[4-(6-cyclohexa-2,4-dien-1-yl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-N-[4-[(8R)-8-cyclohex-3-en-1-yl-1,7,8,8a-tetrahydronaphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-3,4,5,6,9,10-hexahydrophenanthren-2-amine

N-[4-(6-cyclohexa-2,4-dien-1-yl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-N-[4-[(8R)-8-cyclohex-3-en-1-yl-1,7,8,8a-tetrahydronaphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-3,4,5,6,9,10-hexahydrophenanthren-2-amine (PubChem CID 168804283) has the molecular formula C60H63NO and a molecular weight of 814.17 g/mol. Its IUPAC name is N-[4-(6-cyclohexa-2,4-dien-1-yl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-N-[4-[(8R)-8-cyclohex-3-en-1-yl-1,7,8,8a-tetrahydronaphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-3,4,5,6,9,10-hexahydrophenanthren-2-amine.

Molecular Properties

Compound NameN-[4-(6-cyclohexa-2,4-dien-1-yl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-N-[4-[(8R)-8-cyclohex-3-en-1-yl-1,7,8,8a-tetrahydronaphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-3,4,5,6,9,10-hexahydrophenanthren-2-amine
PubChem CID168804283
Molecular FormulaC60H63NO
Molecular Weight814.17 g/mol
Exact Mass813.49
IUPAC NameN-[4-(6-cyclohexa-2,4-dien-1-yl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-N-[4-[(8R)-8-cyclohex-3-en-1-yl-1,7,8,8a-tetrahydronaphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-3,4,5,6,9,10-hexahydrophenanthren-2-amine
SMILESC1=CCC(C2=CCCC3=C2OC2C=CC(C4C=CC(N(C5=CC6=C(CC5)C5=C(C=CCC5)CC6)C5C=CC(C6C=CC=C7C=CC[C@H](C8CC=CCC8)C76)=CC5)=CC4)=CC32)C=C1
InChIInChI=1S/C60H63NO/c1-3-12-41(13-4-1)53-20-9-17-45-18-10-21-54(59(45)53)44-28-33-49(34-29-44)61(50-35-36-52-47(38-50)25-24-43-16-7-8-19-51(43)52)48-31-26-40(27-32-48)46-30-37-58-57(39-46)56-23-11-22-55(60(56)62-58)42-14-5-2-6-15-42/h1-3,5-7,9-10,14,16-18,21-22,26,28-33,37-42,49,53-54,57-59H,4,8,11-13,15,19-20,23-25,27,34-36H2/t40?,41?,42?,49?,53-,54?,57?,58?,59?/m1/s1
InChIKeyXNDMOXXLVDHHKV-RSSAVQEMSA-N
XLogP14.70
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.17
LogP ≤ 514.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[4-(6-cyclohexa-2,4-dien-1-yl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-N-[4-[(8R)-8-cyclohex-3-en-1-yl-1,7,8,8a-tetrahydronaphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-3,4,5,6,9,10-hexahydrophenanthren-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(6-cyclohexa-2,4-dien-1-yl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-N-[4-[(8R)-8-cyclohex-3-en-1-yl-1,7,8,8a-tetrahydronaphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-3,4,5,6,9,10-hexahydrophenanthren-2-amine?
The IUPAC name of N-[4-(6-cyclohexa-2,4-dien-1-yl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-N-[4-[(8R)-8-cyclohex-3-en-1-yl-1,7,8,8a-tetrahydronaphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-3,4,5,6,9,10-hexahydrophenanthren-2-amine (CID 168804283) is N-[4-(6-cyclohexa-2,4-dien-1-yl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-N-[4-[(8R)-8-cyclohex-3-en-1-yl-1,7,8,8a-tetrahydronaphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-3,4,5,6,9,10-hexahydrophenanthren-2-amine.
What is the SMILES notation for N-[4-(6-cyclohexa-2,4-dien-1-yl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-N-[4-[(8R)-8-cyclohex-3-en-1-yl-1,7,8,8a-tetrahydronaphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-3,4,5,6,9,10-hexahydrophenanthren-2-amine?
The canonical SMILES for N-[4-(6-cyclohexa-2,4-dien-1-yl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-N-[4-[(8R)-8-cyclohex-3-en-1-yl-1,7,8,8a-tetrahydronaphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-3,4,5,6,9,10-hexahydrophenanthren-2-amine is C1=CCC(C2=CCCC3=C2OC2C=CC(C4C=CC(N(C5=CC6=C(CC5)C5=C(C=CCC5)CC6)C5C=CC(C6C=CC=C7C=CC[C@H](C8CC=CCC8)C76)=CC5)=CC4)=CC32)C=C1.
What is the InChIKey of N-[4-(6-cyclohexa-2,4-dien-1-yl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-N-[4-[(8R)-8-cyclohex-3-en-1-yl-1,7,8,8a-tetrahydronaphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-3,4,5,6,9,10-hexahydrophenanthren-2-amine?
The InChIKey is XNDMOXXLVDHHKV-RSSAVQEMSA-N. The full InChI is InChI=1S/C60H63NO/c1-3-12-41(13-4-1)53-20-9-17-45-18-10-21-54(59(45)53)44-28-33-49(34-29-44)61(50-35-36-52-47(38-50)25-24-43-16-7-8-19-51(43)52)48-31-26-40(27-32-48)46-30-37-58-57(39-46)56-23-11-22-55(60(56)62-58)42-14-5-2-6-15-42/h1-3,5-7,9-10,14,16-18,21-22,26,28-33,37-42,49,53-54,57-59H,4,8,11-13,15,19-20,23-25,27,34-36H2/t40?,41?,42?,49?,53-,54?,57?,58?,59?/m1/s1.
What are the key properties of N-[4-(6-cyclohexa-2,4-dien-1-yl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-N-[4-[(8R)-8-cyclohex-3-en-1-yl-1,7,8,8a-tetrahydronaphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-3,4,5,6,9,10-hexahydrophenanthren-2-amine?
N-[4-(6-cyclohexa-2,4-dien-1-yl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-N-[4-[(8R)-8-cyclohex-3-en-1-yl-1,7,8,8a-tetrahydronaphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-3,4,5,6,9,10-hexahydrophenanthren-2-amine has a molecular weight of 814.17 g/mol, XLogP of 14.70, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-cyclohexa-2,4-dien-1-yl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-N-[4-[(8R)-8-cyclohex-3-en-1-yl-1,7,8,8a-tetrahydronaphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-3,4,5,6,9,10-hexahydrophenanthren-2-amine is sourced from PubChem (CID 168804283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).