15-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-10-oxa-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

C45H26N6O — CID 123391552

IUPAC15-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-10-oxa-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc(-c5cc6cc7oc8ccccc8c7cc6c6nccnc56)ccc43)n2)cc1
InChIInChI=1S/C45H26N6O/c1-3-11-27(12-4-1)43-48-44(28-13-5-2-6-14-28)50-45(49-43)51-37-17-9-7-15-31(37)35-23-29(19-20-38(35)51)33-24-30-25-40-36(32-16-8-10-18-39(32)52-40)26-34(30)42-41(33)46-21-22-47-42/h1-26H
InChIKeyRFIGUKCBNCRUMN-UHFFFAOYSA-N
MW666.74 g/mol
LogP10.97
Rot. Bonds4

About 15-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-10-oxa-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

15-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-10-oxa-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (PubChem CID 123391552) has the molecular formula C45H26N6O and a molecular weight of 666.74 g/mol. Its IUPAC name is 15-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-10-oxa-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

Molecular Properties

Compound Name15-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-10-oxa-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
PubChem CID123391552
Molecular FormulaC45H26N6O
Molecular Weight666.74 g/mol
Exact Mass666.22
IUPAC Name15-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-10-oxa-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc(-c5cc6cc7oc8ccccc8c7cc6c6nccnc56)ccc43)n2)cc1
InChIInChI=1S/C45H26N6O/c1-3-11-27(12-4-1)43-48-44(28-13-5-2-6-14-28)50-45(49-43)51-37-17-9-7-15-31(37)35-23-29(19-20-38(35)51)33-24-30-25-40-36(32-16-8-10-18-39(32)52-40)26-34(30)42-41(33)46-21-22-47-42/h1-26H
InChIKeyRFIGUKCBNCRUMN-UHFFFAOYSA-N
XLogP10.97
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.74
LogP ≤ 510.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 15-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-10-oxa-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-10-oxa-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
The IUPAC name of 15-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-10-oxa-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (CID 123391552) is 15-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-10-oxa-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.
What is the SMILES notation for 15-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-10-oxa-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
The canonical SMILES for 15-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-10-oxa-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc(-c5cc6cc7oc8ccccc8c7cc6c6nccnc56)ccc43)n2)cc1.
What is the InChIKey of 15-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-10-oxa-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
The InChIKey is RFIGUKCBNCRUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26N6O/c1-3-11-27(12-4-1)43-48-44(28-13-5-2-6-14-28)50-45(49-43)51-37-17-9-7-15-31(37)35-23-29(19-20-38(35)51)33-24-30-25-40-36(32-16-8-10-18-39(32)52-40)26-34(30)42-41(33)46-21-22-47-42/h1-26H.
What are the key properties of 15-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-10-oxa-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
15-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-10-oxa-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene has a molecular weight of 666.74 g/mol, XLogP of 10.97, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-10-oxa-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is sourced from PubChem (CID 123391552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).