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

C49H29N3O — CID 144696804

IUPAC2-[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
SMILESc1ccc(-n2c3ccccc3c3c4c(c5ccccc5c32)c2ccccc2c2c4c3ccccc3n2-c2ccc(-c3nc4ccccc4o3)cc2)cc1
InChIInChI=1S/C49H29N3O/c1-2-14-31(15-3-1)51-40-23-11-8-20-37(40)44-46-43(33-16-4-6-18-35(33)47(44)51)34-17-5-7-19-36(34)48-45(46)38-21-9-12-24-41(38)52(48)32-28-26-30(27-29-32)49-50-39-22-10-13-25-42(39)53-49/h1-29H
InChIKeyHLYNXTVJUGWCRD-UHFFFAOYSA-N
MW675.79 g/mol
LogP13.15
Rot. Bonds3

About 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

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 (PubChem CID 144696804) has the molecular formula C49H29N3O and a molecular weight of 675.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID144696804
Molecular FormulaC49H29N3O
Molecular Weight675.79 g/mol
Exact Mass675.23
IUPAC Name2-[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
SMILESc1ccc(-n2c3ccccc3c3c4c(c5ccccc5c32)c2ccccc2c2c4c3ccccc3n2-c2ccc(-c3nc4ccccc4o3)cc2)cc1
InChIInChI=1S/C49H29N3O/c1-2-14-31(15-3-1)51-40-23-11-8-20-37(40)44-46-43(33-16-4-6-18-35(33)47(44)51)34-17-5-7-19-36(34)48-45(46)38-21-9-12-24-41(38)52(48)32-28-26-30(27-29-32)49-50-39-22-10-13-25-42(39)53-49/h1-29H
InChIKeyHLYNXTVJUGWCRD-UHFFFAOYSA-N
XLogP13.15
TPSA35.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.79
LogP ≤ 513.15
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-(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 with MolForge

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Related Compounds

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
10-[4-(1,3-benzoxazol-2-yl)phenyl]acridin-9-one
CID 118335134
2-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]-1,3-benzoxazole
CID 156661260
2-[6-(1,3-benzoxazol-2-yl)-9-phenylcarbazol-3-yl]-1,3-benzoxazole
CID 155366285
2-[9-(4-phenylphenyl)carbazol-3-yl]-1,3-benzoxazole
CID 59228212
9-[4-(1,3-benzoxazol-2-yl)phenyl]-N-[9-[4-(1,3-benzoxazol-2-yl)phenyl]carbazol-3-yl]-N-phenylcarbazol-3-amine
CID 126585578
9-(2-dibenzofuran-2-ylquinazolin-4-yl)-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-pentadecaene
CID 144696848
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-[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
2-[6-(1,3-benzoxazol-2-yl)-9-[4-(9-phenylcarbazol-2-yl)phenyl]carbazol-3-yl]-1,3-benzoxazole
CID 155366571
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-n2c3ccccc3c3c4c(c5ccccc5c32)c2ccccc2c2c4c3ccccc3n2-c2ccc(-c3nc4ccccc4o3)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is HLYNXTVJUGWCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N3O/c1-2-14-31(15-3-1)51-40-23-11-8-20-37(40)44-46-43(33-16-4-6-18-35(33)47(44)51)34-17-5-7-19-36(34)48-45(46)38-21-9-12-24-41(38)52(48)32-28-26-30(27-29-32)49-50-39-22-10-13-25-42(39)53-49/h1-29H.
What are the key properties of 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?
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 has a molecular weight of 675.79 g/mol, XLogP of 13.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144696804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).