2-[4-[4-(14-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-3-yl)phenyl]phenyl]-1,3-benzoxazole

C44H27N3O — CID 129123821

IUPAC2-[4-[4-(14-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-3-yl)phenyl]phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2nc3ccccc3c3c2ccc2c4ccccc4n(-c4ccc(-c5ccc(-c6nc7ccccc7o6)cc5)cc4)c23)cc1
InChIInChI=1S/C44H27N3O/c1-2-10-30(11-3-1)42-36-27-26-34-33-12-5-8-16-39(33)47(43(34)41(36)35-13-4-6-14-37(35)45-42)32-24-22-29(23-25-32)28-18-20-31(21-19-28)44-46-38-15-7-9-17-40(38)48-44/h1-27H
InChIKeyNAVGGRWAJAPDBH-UHFFFAOYSA-N
MW613.72 g/mol
LogP11.63
Rot. Bonds4

About 2-[4-[4-(14-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-3-yl)phenyl]phenyl]-1,3-benzoxazole

2-[4-[4-(14-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-3-yl)phenyl]phenyl]-1,3-benzoxazole (PubChem CID 129123821) has the molecular formula C44H27N3O and a molecular weight of 613.72 g/mol. Its IUPAC name is 2-[4-[4-(14-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-3-yl)phenyl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[4-(14-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-3-yl)phenyl]phenyl]-1,3-benzoxazole
PubChem CID129123821
Molecular FormulaC44H27N3O
Molecular Weight613.72 g/mol
Exact Mass613.22
IUPAC Name2-[4-[4-(14-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-3-yl)phenyl]phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2nc3ccccc3c3c2ccc2c4ccccc4n(-c4ccc(-c5ccc(-c6nc7ccccc7o6)cc5)cc4)c23)cc1
InChIInChI=1S/C44H27N3O/c1-2-10-30(11-3-1)42-36-27-26-34-33-12-5-8-16-39(33)47(43(34)41(36)35-13-4-6-14-37(35)45-42)32-24-22-29(23-25-32)28-18-20-31(21-19-28)44-46-38-15-7-9-17-40(38)48-44/h1-27H
InChIKeyNAVGGRWAJAPDBH-UHFFFAOYSA-N
XLogP11.63
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.72
LogP ≤ 511.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[4-(14-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-3-yl)phenyl]phenyl]-1,3-benzoxazole 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

2-[4-(25-phenyl-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaen-9-yl)phenyl]-1,3-benzoxazole
CID 144696804
2-[4-[3-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]phenyl]-1,3-benzoxazole
CID 129122269
14-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-3-phenyl-3,15-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 129123341
2-[9-(4-phenylphenyl)carbazol-3-yl]-1,3-benzoxazole
CID 59228212
2-phenyl-5-[4-[4-(11-phenylindolo[2,3-i]phenanthridin-12-yl)phenyl]phenyl]-1,3,4-oxadiazole
CID 129122867
14-(4-diphenylphosphorylphenyl)-3-phenyl-3,15-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 129123212
2-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]-1,3-benzoxazole
CID 156661260
2-[4-[12-[4-phenyl-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]phenyl]-1,3-benzoxazole
CID 166583478
2-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-1,3-benzoxazole
CID 166582968
N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-phenyl-9-(4-phenylphenyl)carbazol-3-amine
CID 59500988
2-(4-carbazol-9-ylphenyl)-6-phenyl-1,3-benzoxazole
CID 59228217
3-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-14-phenyl-3,15-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 129124079

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(14-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-3-yl)phenyl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[4-(14-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-3-yl)phenyl]phenyl]-1,3-benzoxazole (CID 129123821) is 2-[4-[4-(14-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-3-yl)phenyl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[4-(14-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-3-yl)phenyl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[4-(14-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-3-yl)phenyl]phenyl]-1,3-benzoxazole is c1ccc(-c2nc3ccccc3c3c2ccc2c4ccccc4n(-c4ccc(-c5ccc(-c6nc7ccccc7o6)cc5)cc4)c23)cc1.
What is the InChIKey of 2-[4-[4-(14-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-3-yl)phenyl]phenyl]-1,3-benzoxazole?
The InChIKey is NAVGGRWAJAPDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N3O/c1-2-10-30(11-3-1)42-36-27-26-34-33-12-5-8-16-39(33)47(43(34)41(36)35-13-4-6-14-37(35)45-42)32-24-22-29(23-25-32)28-18-20-31(21-19-28)44-46-38-15-7-9-17-40(38)48-44/h1-27H.
What are the key properties of 2-[4-[4-(14-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-3-yl)phenyl]phenyl]-1,3-benzoxazole?
2-[4-[4-(14-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-3-yl)phenyl]phenyl]-1,3-benzoxazole has a molecular weight of 613.72 g/mol, XLogP of 11.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(14-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-3-yl)phenyl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 129123821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).