11-[3-[4-(1,8a-dihydronaphthalen-2-yl)-2-(1,2,3,4,5,6-hexahydronaphthalen-2-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]cyclohexa-2,4-dien-1-yl]-11-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),7,9,15(20),18-pentaene

C48H52N4 — CID 146360714

IUPAC11-[3-[4-(1,8a-dihydronaphthalen-2-yl)-2-(1,2,3,4,5,6-hexahydronaphthalen-2-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]cyclohexa-2,4-dien-1-yl]-11-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),7,9,15(20),18-pentaene
SMILESC1=CC2=CC=C(C3N=C(C4=CC(N5C6=CC=C7CCCC7C6C6=C5CCC5=C6C=CCC5)CC=C4)NC(C4CCC5=C(C=CCC5)C4)N3)CC2C=C1
InChIInChI=1S/C48H52N4/c1-3-12-34-27-37(21-19-30(34)9-1)47-49-46(50-48(51-47)38-22-20-31-10-2-4-13-35(31)28-38)36-15-7-16-39(29-36)52-42-25-23-32-11-5-6-17-40(32)44(42)45-41-18-8-14-33(41)24-26-43(45)52/h1,3-4,6-7,9,12-13,15,17,19,21,24,26,29,34,38-39,41,45,47-48,51H,2,5,8,10-11,14,16,18,20,22-23,25,27-28H2,(H,49,50)
InChIKeyPSXXKQCWYBTPGV-UHFFFAOYSA-N
MW684.97 g/mol
LogP10.18
Rot. Bonds4

About 11-[3-[4-(1,8a-dihydronaphthalen-2-yl)-2-(1,2,3,4,5,6-hexahydronaphthalen-2-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]cyclohexa-2,4-dien-1-yl]-11-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),7,9,15(20),18-pentaene

11-[3-[4-(1,8a-dihydronaphthalen-2-yl)-2-(1,2,3,4,5,6-hexahydronaphthalen-2-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]cyclohexa-2,4-dien-1-yl]-11-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),7,9,15(20),18-pentaene (PubChem CID 146360714) has the molecular formula C48H52N4 and a molecular weight of 684.97 g/mol. Its IUPAC name is 11-[3-[4-(1,8a-dihydronaphthalen-2-yl)-2-(1,2,3,4,5,6-hexahydronaphthalen-2-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]cyclohexa-2,4-dien-1-yl]-11-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),7,9,15(20),18-pentaene.

Molecular Properties

Compound Name11-[3-[4-(1,8a-dihydronaphthalen-2-yl)-2-(1,2,3,4,5,6-hexahydronaphthalen-2-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]cyclohexa-2,4-dien-1-yl]-11-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),7,9,15(20),18-pentaene
PubChem CID146360714
Molecular FormulaC48H52N4
Molecular Weight684.97 g/mol
Exact Mass684.42
IUPAC Name11-[3-[4-(1,8a-dihydronaphthalen-2-yl)-2-(1,2,3,4,5,6-hexahydronaphthalen-2-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]cyclohexa-2,4-dien-1-yl]-11-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),7,9,15(20),18-pentaene
SMILESC1=CC2=CC=C(C3N=C(C4=CC(N5C6=CC=C7CCCC7C6C6=C5CCC5=C6C=CCC5)CC=C4)NC(C4CCC5=C(C=CCC5)C4)N3)CC2C=C1
InChIInChI=1S/C48H52N4/c1-3-12-34-27-37(21-19-30(34)9-1)47-49-46(50-48(51-47)38-22-20-31-10-2-4-13-35(31)28-38)36-15-7-16-39(29-36)52-42-25-23-32-11-5-6-17-40(32)44(42)45-41-18-8-14-33(41)24-26-43(45)52/h1,3-4,6-7,9,12-13,15,17,19,21,24,26,29,34,38-39,41,45,47-48,51H,2,5,8,10-11,14,16,18,20,22-23,25,27-28H2,(H,49,50)
InChIKeyPSXXKQCWYBTPGV-UHFFFAOYSA-N
XLogP10.18
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.97
LogP ≤ 510.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 11-[3-[4-(1,8a-dihydronaphthalen-2-yl)-2-(1,2,3,4,5,6-hexahydronaphthalen-2-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]cyclohexa-2,4-dien-1-yl]-11-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),7,9,15(20),18-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[3-[4-(1,8a-dihydronaphthalen-2-yl)-2-(1,2,3,4,5,6-hexahydronaphthalen-2-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]cyclohexa-2,4-dien-1-yl]-11-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),7,9,15(20),18-pentaene?
The IUPAC name of 11-[3-[4-(1,8a-dihydronaphthalen-2-yl)-2-(1,2,3,4,5,6-hexahydronaphthalen-2-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]cyclohexa-2,4-dien-1-yl]-11-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),7,9,15(20),18-pentaene (CID 146360714) is 11-[3-[4-(1,8a-dihydronaphthalen-2-yl)-2-(1,2,3,4,5,6-hexahydronaphthalen-2-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]cyclohexa-2,4-dien-1-yl]-11-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),7,9,15(20),18-pentaene.
What is the SMILES notation for 11-[3-[4-(1,8a-dihydronaphthalen-2-yl)-2-(1,2,3,4,5,6-hexahydronaphthalen-2-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]cyclohexa-2,4-dien-1-yl]-11-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),7,9,15(20),18-pentaene?
The canonical SMILES for 11-[3-[4-(1,8a-dihydronaphthalen-2-yl)-2-(1,2,3,4,5,6-hexahydronaphthalen-2-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]cyclohexa-2,4-dien-1-yl]-11-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),7,9,15(20),18-pentaene is C1=CC2=CC=C(C3N=C(C4=CC(N5C6=CC=C7CCCC7C6C6=C5CCC5=C6C=CCC5)CC=C4)NC(C4CCC5=C(C=CCC5)C4)N3)CC2C=C1.
What is the InChIKey of 11-[3-[4-(1,8a-dihydronaphthalen-2-yl)-2-(1,2,3,4,5,6-hexahydronaphthalen-2-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]cyclohexa-2,4-dien-1-yl]-11-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),7,9,15(20),18-pentaene?
The InChIKey is PSXXKQCWYBTPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52N4/c1-3-12-34-27-37(21-19-30(34)9-1)47-49-46(50-48(51-47)38-22-20-31-10-2-4-13-35(31)28-38)36-15-7-16-39(29-36)52-42-25-23-32-11-5-6-17-40(32)44(42)45-41-18-8-14-33(41)24-26-43(45)52/h1,3-4,6-7,9,12-13,15,17,19,21,24,26,29,34,38-39,41,45,47-48,51H,2,5,8,10-11,14,16,18,20,22-23,25,27-28H2,(H,49,50).
What are the key properties of 11-[3-[4-(1,8a-dihydronaphthalen-2-yl)-2-(1,2,3,4,5,6-hexahydronaphthalen-2-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]cyclohexa-2,4-dien-1-yl]-11-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),7,9,15(20),18-pentaene?
11-[3-[4-(1,8a-dihydronaphthalen-2-yl)-2-(1,2,3,4,5,6-hexahydronaphthalen-2-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]cyclohexa-2,4-dien-1-yl]-11-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),7,9,15(20),18-pentaene has a molecular weight of 684.97 g/mol, XLogP of 10.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-[4-(1,8a-dihydronaphthalen-2-yl)-2-(1,2,3,4,5,6-hexahydronaphthalen-2-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]cyclohexa-2,4-dien-1-yl]-11-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),7,9,15(20),18-pentaene is sourced from PubChem (CID 146360714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).