10-[4-[4-(2,6-diphenyl-1,6-dihydropyrimidin-4-yl)phenyl]phenyl]-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene

C46H31N5 — CID 163455367

IUPAC10-[4-[4-(2,6-diphenyl-1,6-dihydropyrimidin-4-yl)phenyl]phenyl]-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene
SMILESC1=C(c2ccc(-c3ccc(-n4c5ccccc5c5cc6nc7ccccc7nc6cc54)cc3)cc2)N=C(c2ccccc2)NC1c1ccccc1
InChIInChI=1S/C46H31N5/c1-3-11-32(12-4-1)40-28-41(50-46(49-40)34-13-5-2-6-14-34)33-21-19-30(20-22-33)31-23-25-35(26-24-31)51-44-18-10-7-15-36(44)37-27-42-43(29-45(37)51)48-39-17-9-8-16-38(39)47-42/h1-29,40H,(H,49,50)
InChIKeyBJZUXCAICHWPIW-UHFFFAOYSA-N
MW653.79 g/mol
LogP10.68
Rot. Bonds5

About 10-[4-[4-(2,6-diphenyl-1,6-dihydropyrimidin-4-yl)phenyl]phenyl]-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene

10-[4-[4-(2,6-diphenyl-1,6-dihydropyrimidin-4-yl)phenyl]phenyl]-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene (PubChem CID 163455367) has the molecular formula C46H31N5 and a molecular weight of 653.79 g/mol. Its IUPAC name is 10-[4-[4-(2,6-diphenyl-1,6-dihydropyrimidin-4-yl)phenyl]phenyl]-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene.

Molecular Properties

Compound Name10-[4-[4-(2,6-diphenyl-1,6-dihydropyrimidin-4-yl)phenyl]phenyl]-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene
PubChem CID163455367
Molecular FormulaC46H31N5
Molecular Weight653.79 g/mol
Exact Mass653.26
IUPAC Name10-[4-[4-(2,6-diphenyl-1,6-dihydropyrimidin-4-yl)phenyl]phenyl]-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene
SMILESC1=C(c2ccc(-c3ccc(-n4c5ccccc5c5cc6nc7ccccc7nc6cc54)cc3)cc2)N=C(c2ccccc2)NC1c1ccccc1
InChIInChI=1S/C46H31N5/c1-3-11-32(12-4-1)40-28-41(50-46(49-40)34-13-5-2-6-14-34)33-21-19-30(20-22-33)31-23-25-35(26-24-31)51-44-18-10-7-15-36(44)37-27-42-43(29-45(37)51)48-39-17-9-8-16-38(39)47-42/h1-29,40H,(H,49,50)
InChIKeyBJZUXCAICHWPIW-UHFFFAOYSA-N
XLogP10.68
TPSA55.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.79
LogP ≤ 510.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 10-[4-[4-(2,6-diphenyl-1,6-dihydropyrimidin-4-yl)phenyl]phenyl]-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene with MolForge

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Related Compounds

7-[4-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)phenyl]-3-phenanthren-2-ylbenzo[c]carbazole
CID 137214905
7-[4-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)phenyl]-3-phenanthren-3-ylbenzo[c]carbazole
CID 137214899
7-[3-benzo[c]carbazol-7-yl-5-[2-phenyl-6-(4-phenylphenyl)-1,6-dihydropyrimidin-4-yl]phenyl]benzo[c]carbazole
CID 137239721
3-(9,9-dimethylfluoren-1-yl)-6-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)-9-phenylcarbazole
CID 145327751
3,6-di(carbazol-9-yl)-9-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)carbazole
CID 137123827
20-[3-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)phenyl]-7-phenyl-7,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,5,8,11,14,16,18-nonaene
CID 144645274
3-carbazol-9-yl-9-[4-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]carbazole
CID 136619917
11-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-5-phenylindolo[3,2-b]carbazole
CID 137220455
5-phenyl-11-[4-(4-phenylphenyl)phenyl]indolo[3,2-b]carbazole
CID 142356573
16-[3-[3-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)phenyl]phenyl]-2,13-dioxa-16-azahexacyclo[12.11.0.03,12.05,10.015,23.017,22]pentacosa-1(14),3,5,7,9,11,15(23),17,19,21,24-undecaene
CID 137047687
11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(4-phenylphenyl)indolo[3,2-b]carbazole
CID 139481204
9-phenyl-3-(4-phenylphenyl)-6-[9-[4-(3-phenylquinoxalin-2-yl)phenyl]carbazol-3-yl]carbazole
CID 59489317

Frequently Asked Questions

What is the IUPAC name of 10-[4-[4-(2,6-diphenyl-1,6-dihydropyrimidin-4-yl)phenyl]phenyl]-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene?
The IUPAC name of 10-[4-[4-(2,6-diphenyl-1,6-dihydropyrimidin-4-yl)phenyl]phenyl]-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene (CID 163455367) is 10-[4-[4-(2,6-diphenyl-1,6-dihydropyrimidin-4-yl)phenyl]phenyl]-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene.
What is the SMILES notation for 10-[4-[4-(2,6-diphenyl-1,6-dihydropyrimidin-4-yl)phenyl]phenyl]-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene?
The canonical SMILES for 10-[4-[4-(2,6-diphenyl-1,6-dihydropyrimidin-4-yl)phenyl]phenyl]-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene is C1=C(c2ccc(-c3ccc(-n4c5ccccc5c5cc6nc7ccccc7nc6cc54)cc3)cc2)N=C(c2ccccc2)NC1c1ccccc1.
What is the InChIKey of 10-[4-[4-(2,6-diphenyl-1,6-dihydropyrimidin-4-yl)phenyl]phenyl]-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene?
The InChIKey is BJZUXCAICHWPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N5/c1-3-11-32(12-4-1)40-28-41(50-46(49-40)34-13-5-2-6-14-34)33-21-19-30(20-22-33)31-23-25-35(26-24-31)51-44-18-10-7-15-36(44)37-27-42-43(29-45(37)51)48-39-17-9-8-16-38(39)47-42/h1-29,40H,(H,49,50).
What are the key properties of 10-[4-[4-(2,6-diphenyl-1,6-dihydropyrimidin-4-yl)phenyl]phenyl]-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene?
10-[4-[4-(2,6-diphenyl-1,6-dihydropyrimidin-4-yl)phenyl]phenyl]-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene has a molecular weight of 653.79 g/mol, XLogP of 10.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[4-(2,6-diphenyl-1,6-dihydropyrimidin-4-yl)phenyl]phenyl]-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene is sourced from PubChem (CID 163455367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).