10,10-dimethyl-12-[10-(2-phenylpyrimidin-4-yl)anthracen-9-yl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene

C46H31N3 — CID 139567303

IUPAC10,10-dimethyl-12-[10-(2-phenylpyrimidin-4-yl)anthracen-9-yl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
SMILESCC1(C)c2ccccc2-c2nc3ccc4ccccc4c3c(-c3c4ccccc4c(-c4ccnc(-c5ccccc5)n4)c4ccccc34)c21
InChIInChI=1S/C46H31N3/c1-46(2)36-23-13-12-22-35(36)44-43(46)42(41-30-17-7-6-14-28(30)24-25-37(41)48-44)40-33-20-10-8-18-31(33)39(32-19-9-11-21-34(32)40)38-26-27-47-45(49-38)29-15-4-3-5-16-29/h3-27H,1-2H3
InChIKeyBSBTZICMTIIWFW-UHFFFAOYSA-N
MW625.78 g/mol
LogP11.79
Rot. Bonds3

About 10,10-dimethyl-12-[10-(2-phenylpyrimidin-4-yl)anthracen-9-yl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene

10,10-dimethyl-12-[10-(2-phenylpyrimidin-4-yl)anthracen-9-yl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene (PubChem CID 139567303) has the molecular formula C46H31N3 and a molecular weight of 625.78 g/mol. Its IUPAC name is 10,10-dimethyl-12-[10-(2-phenylpyrimidin-4-yl)anthracen-9-yl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene.

Molecular Properties

Compound Name10,10-dimethyl-12-[10-(2-phenylpyrimidin-4-yl)anthracen-9-yl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
PubChem CID139567303
Molecular FormulaC46H31N3
Molecular Weight625.78 g/mol
Exact Mass625.25
IUPAC Name10,10-dimethyl-12-[10-(2-phenylpyrimidin-4-yl)anthracen-9-yl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
SMILESCC1(C)c2ccccc2-c2nc3ccc4ccccc4c3c(-c3c4ccccc4c(-c4ccnc(-c5ccccc5)n4)c4ccccc34)c21
InChIInChI=1S/C46H31N3/c1-46(2)36-23-13-12-22-35(36)44-43(46)42(41-30-17-7-6-14-28(30)24-25-37(41)48-44)40-33-20-10-8-18-31(33)39(32-19-9-11-21-34(32)40)38-26-27-47-45(49-38)29-15-4-3-5-16-29/h3-27H,1-2H3
InChIKeyBSBTZICMTIIWFW-UHFFFAOYSA-N
XLogP11.79
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.78
LogP ≤ 511.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 10,10-dimethyl-12-[10-(2-phenylpyrimidin-4-yl)anthracen-9-yl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene with MolForge

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Related Compounds

10,10-dimethyl-12-(10-pyrazin-2-ylanthracen-9-yl)-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
CID 139567301
12-anthracen-9-yl-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
CID 139567117
11,11-dimethyl-10-[4-[10-(2-phenylpyrimidin-4-yl)anthracen-9-yl]phenyl]indeno[1,2-b]quinoline;11,11-dimethyl-10-[4-[10-(5-phenylpyrimidin-2-yl)anthracen-9-yl]phenyl]indeno[1,2-b]quinoline
CID 162138563
12-[4-[6-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;10,10-dimethyl-12-[4-(10-pyrimidin-2-ylanthracen-9-yl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;12-[4-[10-(4,6-diphenylpyrimidin-2-yl)anthracen-9-yl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
CID 161078031
12-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
CID 139567130
10,10-dimethyl-12-[3-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
CID 139567313
12-[4-[6-[4,6-bis(4-phenylphenyl)-2-pyridinyl]naphthalen-2-yl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;12-[4-[6-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]naphthalen-2-yl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;12-[4-[6-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
CID 160845178
10,10-dimethyl-12-[3-(4-quinolin-8-ylphenyl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
CID 139567193
10,10-dimethyl-12-[4-[3-(1,10-phenanthrolin-5-yl)phenyl]phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
CID 139567161
10,10-dimethyl-12-[4-(4-phenanthren-9-ylnaphthalen-1-yl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;10,10-dimethyl-12-[4-(4-pyrimidin-2-ylnaphthalen-1-yl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;12-[4-(4-fluoranthen-3-ylnaphthalen-1-yl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
CID 160686488
10,10-dimethyl-12-[4-(6-pyridin-4-ylpyren-1-yl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
CID 139567131
12-[3-[4-(2,9-diphenyl-1,10-phenanthrolin-5-yl)phenyl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
CID 139567321

Frequently Asked Questions

What is the IUPAC name of 10,10-dimethyl-12-[10-(2-phenylpyrimidin-4-yl)anthracen-9-yl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene?
The IUPAC name of 10,10-dimethyl-12-[10-(2-phenylpyrimidin-4-yl)anthracen-9-yl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene (CID 139567303) is 10,10-dimethyl-12-[10-(2-phenylpyrimidin-4-yl)anthracen-9-yl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene.
What is the SMILES notation for 10,10-dimethyl-12-[10-(2-phenylpyrimidin-4-yl)anthracen-9-yl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene?
The canonical SMILES for 10,10-dimethyl-12-[10-(2-phenylpyrimidin-4-yl)anthracen-9-yl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene is CC1(C)c2ccccc2-c2nc3ccc4ccccc4c3c(-c3c4ccccc4c(-c4ccnc(-c5ccccc5)n4)c4ccccc34)c21.
What is the InChIKey of 10,10-dimethyl-12-[10-(2-phenylpyrimidin-4-yl)anthracen-9-yl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene?
The InChIKey is BSBTZICMTIIWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N3/c1-46(2)36-23-13-12-22-35(36)44-43(46)42(41-30-17-7-6-14-28(30)24-25-37(41)48-44)40-33-20-10-8-18-31(33)39(32-19-9-11-21-34(32)40)38-26-27-47-45(49-38)29-15-4-3-5-16-29/h3-27H,1-2H3.
What are the key properties of 10,10-dimethyl-12-[10-(2-phenylpyrimidin-4-yl)anthracen-9-yl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene?
10,10-dimethyl-12-[10-(2-phenylpyrimidin-4-yl)anthracen-9-yl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene has a molecular weight of 625.78 g/mol, XLogP of 11.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-dimethyl-12-[10-(2-phenylpyrimidin-4-yl)anthracen-9-yl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene is sourced from PubChem (CID 139567303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).