15-[4-(3-phenyl-1,2,8b,11,12,12a-hexahydrophenanthro[9,10-b]pyrazin-2-yl)cyclohexen-1-yl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),3,5,8,12-pentaene

C47H48N4 — CID 135142823

IUPAC15-[4-(3-phenyl-1,2,8b,11,12,12a-hexahydrophenanthro[9,10-b]pyrazin-2-yl)cyclohexen-1-yl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),3,5,8,12-pentaene
SMILESC1=CC2C3=CCCC=C3N3C4=C(CCCC4NC3C3=CCC(C4NC5=C(N=C4c4ccccc4)c4ccccc4C4C=CCCC54)CC3)C2C=C1
InChIInChI=1S/C47H48N4/c1-2-13-29(14-3-1)42-43(50-45-38-21-9-7-17-34(38)33-16-6-8-20-37(33)44(45)49-42)30-25-27-31(28-26-30)47-48-40-23-12-22-39-35-18-5-4-15-32(35)36-19-10-11-24-41(36)51(47)46(39)40/h1-8,13-20,24,27,30,32,34-35,38,40,43,47-48,50H,9-12,21-23,25-26,28H2
InChIKeyRPTSRVKAFMNSGT-UHFFFAOYSA-N
MW668.93 g/mol
LogP9.62
Rot. Bonds3

About 15-[4-(3-phenyl-1,2,8b,11,12,12a-hexahydrophenanthro[9,10-b]pyrazin-2-yl)cyclohexen-1-yl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),3,5,8,12-pentaene

15-[4-(3-phenyl-1,2,8b,11,12,12a-hexahydrophenanthro[9,10-b]pyrazin-2-yl)cyclohexen-1-yl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),3,5,8,12-pentaene (PubChem CID 135142823) has the molecular formula C47H48N4 and a molecular weight of 668.93 g/mol. Its IUPAC name is 15-[4-(3-phenyl-1,2,8b,11,12,12a-hexahydrophenanthro[9,10-b]pyrazin-2-yl)cyclohexen-1-yl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),3,5,8,12-pentaene.

Molecular Properties

Compound Name15-[4-(3-phenyl-1,2,8b,11,12,12a-hexahydrophenanthro[9,10-b]pyrazin-2-yl)cyclohexen-1-yl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),3,5,8,12-pentaene
PubChem CID135142823
Molecular FormulaC47H48N4
Molecular Weight668.93 g/mol
Exact Mass668.39
IUPAC Name15-[4-(3-phenyl-1,2,8b,11,12,12a-hexahydrophenanthro[9,10-b]pyrazin-2-yl)cyclohexen-1-yl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),3,5,8,12-pentaene
SMILESC1=CC2C3=CCCC=C3N3C4=C(CCCC4NC3C3=CCC(C4NC5=C(N=C4c4ccccc4)c4ccccc4C4C=CCCC54)CC3)C2C=C1
InChIInChI=1S/C47H48N4/c1-2-13-29(14-3-1)42-43(50-45-38-21-9-7-17-34(38)33-16-6-8-20-37(33)44(45)49-42)30-25-27-31(28-26-30)47-48-40-23-12-22-39-35-18-5-4-15-32(35)36-19-10-11-24-41(36)51(47)46(39)40/h1-8,13-20,24,27,30,32,34-35,38,40,43,47-48,50H,9-12,21-23,25-26,28H2
InChIKeyRPTSRVKAFMNSGT-UHFFFAOYSA-N
XLogP9.62
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.93
LogP ≤ 59.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 15-[4-(3-phenyl-1,2,8b,11,12,12a-hexahydrophenanthro[9,10-b]pyrazin-2-yl)cyclohexen-1-yl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),3,5,8,12-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-[4-(3-phenyl-1,2,8b,11,12,12a-hexahydrophenanthro[9,10-b]pyrazin-2-yl)cyclohexen-1-yl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),3,5,8,12-pentaene?
The IUPAC name of 15-[4-(3-phenyl-1,2,8b,11,12,12a-hexahydrophenanthro[9,10-b]pyrazin-2-yl)cyclohexen-1-yl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),3,5,8,12-pentaene (CID 135142823) is 15-[4-(3-phenyl-1,2,8b,11,12,12a-hexahydrophenanthro[9,10-b]pyrazin-2-yl)cyclohexen-1-yl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),3,5,8,12-pentaene.
What is the SMILES notation for 15-[4-(3-phenyl-1,2,8b,11,12,12a-hexahydrophenanthro[9,10-b]pyrazin-2-yl)cyclohexen-1-yl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),3,5,8,12-pentaene?
The canonical SMILES for 15-[4-(3-phenyl-1,2,8b,11,12,12a-hexahydrophenanthro[9,10-b]pyrazin-2-yl)cyclohexen-1-yl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),3,5,8,12-pentaene is C1=CC2C3=CCCC=C3N3C4=C(CCCC4NC3C3=CCC(C4NC5=C(N=C4c4ccccc4)c4ccccc4C4C=CCCC54)CC3)C2C=C1.
What is the InChIKey of 15-[4-(3-phenyl-1,2,8b,11,12,12a-hexahydrophenanthro[9,10-b]pyrazin-2-yl)cyclohexen-1-yl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),3,5,8,12-pentaene?
The InChIKey is RPTSRVKAFMNSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H48N4/c1-2-13-29(14-3-1)42-43(50-45-38-21-9-7-17-34(38)33-16-6-8-20-37(33)44(45)49-42)30-25-27-31(28-26-30)47-48-40-23-12-22-39-35-18-5-4-15-32(35)36-19-10-11-24-41(36)51(47)46(39)40/h1-8,13-20,24,27,30,32,34-35,38,40,43,47-48,50H,9-12,21-23,25-26,28H2.
What are the key properties of 15-[4-(3-phenyl-1,2,8b,11,12,12a-hexahydrophenanthro[9,10-b]pyrazin-2-yl)cyclohexen-1-yl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),3,5,8,12-pentaene?
15-[4-(3-phenyl-1,2,8b,11,12,12a-hexahydrophenanthro[9,10-b]pyrazin-2-yl)cyclohexen-1-yl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),3,5,8,12-pentaene has a molecular weight of 668.93 g/mol, XLogP of 9.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[4-(3-phenyl-1,2,8b,11,12,12a-hexahydrophenanthro[9,10-b]pyrazin-2-yl)cyclohexen-1-yl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),3,5,8,12-pentaene is sourced from PubChem (CID 135142823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).