3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-11-phenyl-3,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene

C47H30N4 — CID 156551219

IUPAC3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-11-phenyl-3,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c(-c6ccccc6)nc6cc7ccccc7cc6c54)cc3)n2)cc1
InChIInChI=1S/C47H30N4/c1-4-14-31(15-5-1)40-30-41(32-16-6-2-7-17-32)50-47(49-40)34-24-26-37(27-25-34)51-43-23-13-12-22-38(43)44-45(33-18-8-3-9-19-33)48-42-29-36-21-11-10-20-35(36)28-39(42)46(44)51/h1-30H
InChIKeyDTJSSCVKHSSJJI-UHFFFAOYSA-N
MW650.79 g/mol
LogP11.94
Rot. Bonds5

About 3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-11-phenyl-3,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene

3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-11-phenyl-3,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene (PubChem CID 156551219) has the molecular formula C47H30N4 and a molecular weight of 650.79 g/mol. Its IUPAC name is 3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-11-phenyl-3,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene.

Molecular Properties

Compound Name3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-11-phenyl-3,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene
PubChem CID156551219
Molecular FormulaC47H30N4
Molecular Weight650.79 g/mol
Exact Mass650.25
IUPAC Name3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-11-phenyl-3,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c(-c6ccccc6)nc6cc7ccccc7cc6c54)cc3)n2)cc1
InChIInChI=1S/C47H30N4/c1-4-14-31(15-5-1)40-30-41(32-16-6-2-7-17-32)50-47(49-40)34-24-26-37(27-25-34)51-43-23-13-12-22-38(43)44-45(33-18-8-3-9-19-33)48-42-29-36-21-11-10-20-35(36)28-39(42)46(44)51/h1-30H
InChIKeyDTJSSCVKHSSJJI-UHFFFAOYSA-N
XLogP11.94
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.79
LogP ≤ 511.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-11-phenyl-3,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-phenyl-11-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]indolo[3,2-c]quinoline;6-phenyl-11-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indolo[3,2-c]quinoline
CID 159724561
11-[4-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-6-phenylindolo[3,2-c]quinoline;11-[4-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-6-phenylindolo[3,2-c]quinoline;methane
CID 158015741
6-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-11-phenylindolo[3,2-c]quinoline
CID 146480609
6-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]-11-phenylindolo[3,2-c]quinoline
CID 146480611
3-[4-[4-(3-dibenzofuran-2-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-11-phenyl-3,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene
CID 156551185
6-[4-[4-(3,5-diphenylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-11-phenylindolo[3,2-c]quinoline
CID 156551663
11-phenyl-3-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-3,12-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 146480756
11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenanthren-3-ylindolo[3,2-c]quinoline
CID 156551590
12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-11-phenylindolo[2,3-i]phenanthridine
CID 129122989
6-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-11-phenylindolo[3,2-c]quinoline
CID 146480920
11-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4-phenanthren-3-ylnaphthalen-1-yl)indolo[3,2-c]quinoline
CID 146480993
11-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]-3-phenyl-3,12-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;11-phenyl-6-[4-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]indolo[3,2-c]quinoline
CID 158557808

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-11-phenyl-3,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene?
The IUPAC name of 3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-11-phenyl-3,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene (CID 156551219) is 3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-11-phenyl-3,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene.
What is the SMILES notation for 3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-11-phenyl-3,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene?
The canonical SMILES for 3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-11-phenyl-3,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c(-c6ccccc6)nc6cc7ccccc7cc6c54)cc3)n2)cc1.
What is the InChIKey of 3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-11-phenyl-3,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene?
The InChIKey is DTJSSCVKHSSJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30N4/c1-4-14-31(15-5-1)40-30-41(32-16-6-2-7-17-32)50-47(49-40)34-24-26-37(27-25-34)51-43-23-13-12-22-38(43)44-45(33-18-8-3-9-19-33)48-42-29-36-21-11-10-20-35(36)28-39(42)46(44)51/h1-30H.
What are the key properties of 3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-11-phenyl-3,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene?
3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-11-phenyl-3,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene has a molecular weight of 650.79 g/mol, XLogP of 11.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-11-phenyl-3,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene is sourced from PubChem (CID 156551219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).