12-(cyclohexen-1-yl)-16-[4-(3-cyclohexyl-1,2,4a,7,8,8a-hexahydroquinoxalin-2-yl)cyclohexa-1,3-dien-1-yl]-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-6,17,19,21-tetraene

C48H62N4 — CID 155238287

IUPAC12-(cyclohexen-1-yl)-16-[4-(3-cyclohexyl-1,2,4a,7,8,8a-hexahydroquinoxalin-2-yl)cyclohexa-1,3-dien-1-yl]-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-6,17,19,21-tetraene
SMILESC1=CC2N=C(C3CCCCC3)C(C3=CC=C(N4c5ccccc5C5CC6C7C8CCC=CC8CCC7N(C7=CCCCC7)C6CC54)CC3)NC2CC1
InChIInChI=1S/C48H62N4/c1-3-14-32(15-4-1)47-48(50-41-21-11-10-20-40(41)49-47)33-23-26-35(27-24-33)51-42-22-12-9-19-37(42)38-29-39-45(30-44(38)51)52(34-16-5-2-6-17-34)43-28-25-31-13-7-8-18-36(31)46(39)43/h7,9-10,12-13,16,19-20,22-23,26,31-32,36,38-41,43-46,48,50H,1-6,8,11,14-15,17-18,21,24-25,27-30H2
InChIKeyBYNDNXODWBJVDM-UHFFFAOYSA-N
MW695.05 g/mol
LogP10.56
Rot. Bonds4

About 12-(cyclohexen-1-yl)-16-[4-(3-cyclohexyl-1,2,4a,7,8,8a-hexahydroquinoxalin-2-yl)cyclohexa-1,3-dien-1-yl]-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-6,17,19,21-tetraene

12-(cyclohexen-1-yl)-16-[4-(3-cyclohexyl-1,2,4a,7,8,8a-hexahydroquinoxalin-2-yl)cyclohexa-1,3-dien-1-yl]-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-6,17,19,21-tetraene (PubChem CID 155238287) has the molecular formula C48H62N4 and a molecular weight of 695.05 g/mol. Its IUPAC name is 12-(cyclohexen-1-yl)-16-[4-(3-cyclohexyl-1,2,4a,7,8,8a-hexahydroquinoxalin-2-yl)cyclohexa-1,3-dien-1-yl]-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-6,17,19,21-tetraene.

Molecular Properties

Compound Name12-(cyclohexen-1-yl)-16-[4-(3-cyclohexyl-1,2,4a,7,8,8a-hexahydroquinoxalin-2-yl)cyclohexa-1,3-dien-1-yl]-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-6,17,19,21-tetraene
PubChem CID155238287
Molecular FormulaC48H62N4
Molecular Weight695.05 g/mol
Exact Mass694.50
IUPAC Name12-(cyclohexen-1-yl)-16-[4-(3-cyclohexyl-1,2,4a,7,8,8a-hexahydroquinoxalin-2-yl)cyclohexa-1,3-dien-1-yl]-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-6,17,19,21-tetraene
SMILESC1=CC2N=C(C3CCCCC3)C(C3=CC=C(N4c5ccccc5C5CC6C7C8CCC=CC8CCC7N(C7=CCCCC7)C6CC54)CC3)NC2CC1
InChIInChI=1S/C48H62N4/c1-3-14-32(15-4-1)47-48(50-41-21-11-10-20-40(41)49-47)33-23-26-35(27-24-33)51-42-22-12-9-19-37(42)38-29-39-45(30-44(38)51)52(34-16-5-2-6-17-34)43-28-25-31-13-7-8-18-36(31)46(39)43/h7,9-10,12-13,16,19-20,22-23,26,31-32,36,38-41,43-46,48,50H,1-6,8,11,14-15,17-18,21,24-25,27-30H2
InChIKeyBYNDNXODWBJVDM-UHFFFAOYSA-N
XLogP10.56
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.05
LogP ≤ 510.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 12-(cyclohexen-1-yl)-16-[4-(3-cyclohexyl-1,2,4a,7,8,8a-hexahydroquinoxalin-2-yl)cyclohexa-1,3-dien-1-yl]-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-6,17,19,21-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(cyclohexen-1-yl)-16-[4-(3-cyclohexyl-1,2,4a,7,8,8a-hexahydroquinoxalin-2-yl)cyclohexa-1,3-dien-1-yl]-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-6,17,19,21-tetraene?
The IUPAC name of 12-(cyclohexen-1-yl)-16-[4-(3-cyclohexyl-1,2,4a,7,8,8a-hexahydroquinoxalin-2-yl)cyclohexa-1,3-dien-1-yl]-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-6,17,19,21-tetraene (CID 155238287) is 12-(cyclohexen-1-yl)-16-[4-(3-cyclohexyl-1,2,4a,7,8,8a-hexahydroquinoxalin-2-yl)cyclohexa-1,3-dien-1-yl]-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-6,17,19,21-tetraene.
What is the SMILES notation for 12-(cyclohexen-1-yl)-16-[4-(3-cyclohexyl-1,2,4a,7,8,8a-hexahydroquinoxalin-2-yl)cyclohexa-1,3-dien-1-yl]-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-6,17,19,21-tetraene?
The canonical SMILES for 12-(cyclohexen-1-yl)-16-[4-(3-cyclohexyl-1,2,4a,7,8,8a-hexahydroquinoxalin-2-yl)cyclohexa-1,3-dien-1-yl]-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-6,17,19,21-tetraene is C1=CC2N=C(C3CCCCC3)C(C3=CC=C(N4c5ccccc5C5CC6C7C8CCC=CC8CCC7N(C7=CCCCC7)C6CC54)CC3)NC2CC1.
What is the InChIKey of 12-(cyclohexen-1-yl)-16-[4-(3-cyclohexyl-1,2,4a,7,8,8a-hexahydroquinoxalin-2-yl)cyclohexa-1,3-dien-1-yl]-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-6,17,19,21-tetraene?
The InChIKey is BYNDNXODWBJVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H62N4/c1-3-14-32(15-4-1)47-48(50-41-21-11-10-20-40(41)49-47)33-23-26-35(27-24-33)51-42-22-12-9-19-37(42)38-29-39-45(30-44(38)51)52(34-16-5-2-6-17-34)43-28-25-31-13-7-8-18-36(31)46(39)43/h7,9-10,12-13,16,19-20,22-23,26,31-32,36,38-41,43-46,48,50H,1-6,8,11,14-15,17-18,21,24-25,27-30H2.
What are the key properties of 12-(cyclohexen-1-yl)-16-[4-(3-cyclohexyl-1,2,4a,7,8,8a-hexahydroquinoxalin-2-yl)cyclohexa-1,3-dien-1-yl]-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-6,17,19,21-tetraene?
12-(cyclohexen-1-yl)-16-[4-(3-cyclohexyl-1,2,4a,7,8,8a-hexahydroquinoxalin-2-yl)cyclohexa-1,3-dien-1-yl]-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-6,17,19,21-tetraene has a molecular weight of 695.05 g/mol, XLogP of 10.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(cyclohexen-1-yl)-16-[4-(3-cyclohexyl-1,2,4a,7,8,8a-hexahydroquinoxalin-2-yl)cyclohexa-1,3-dien-1-yl]-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-6,17,19,21-tetraene is sourced from PubChem (CID 155238287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).