2-[4-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazole;2-[4-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazole-6-carbonitrile;2-[6-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-3-pyridinyl]-1,3-benzoxazole

C111H67N11O3 — CID 159691715

IUPAC2-[4-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazole;2-[4-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazole-6-carbonitrile;2-[6-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-3-pyridinyl]-1,3-benzoxazole
SMILESN#Cc1ccc2nc(-c3ccc(-c4cc5c6c(c4)c4ccccc4n6-c4ccccc4N5c4ccccc4)cc3)oc2c1.c1ccc(N2c3ccccc3-n3c4ccccc4c4cc(-c5ccc(-c6nc7ccccc7o6)cc5)cc2c43)cc1.c1ccc(N2c3ccccc3-n3c4ccccc4c4cc(-c5ccc(-c6nc7ccccc7o6)cn5)cc2c43)cc1
InChIInChI=1S/C38H22N4O.C37H23N3O.C36H22N4O/c39-23-24-14-19-31-36(20-24)43-38(40-31)26-17-15-25(16-18-26)27-21-30-29-10-4-5-11-32(29)42-34-13-7-6-12-33(34)41(35(22-27)37(30)42)28-8-2-1-3-9-28;1-2-10-27(11-3-1)39-32-15-7-8-16-33(32)40-31-14-6-4-12-28(31)29-22-26(23-34(39)36(29)40)24-18-20-25(21-19-24)37-38-30-13-5-9-17-35(30)41-37;1-2-10-25(11-3-1)39-31-15-7-8-16-32(31)40-30-14-6-4-12-26(30)27-20-24(21-33(39)35(27)40)28-19-18-23(22-37-28)36-38-29-13-5-9-17-34(29)41-36/h1-22H;1-23H;1-22H
InChIKeyMWMQJDITLCKONK-UHFFFAOYSA-N
MW1602.83 g/mol
LogP29.39
Rot. Bonds9

About 2-[4-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazole;2-[4-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazole-6-carbonitrile;2-[6-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-3-pyridinyl]-1,3-benzoxazole

2-[4-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazole;2-[4-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazole-6-carbonitrile;2-[6-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-3-pyridinyl]-1,3-benzoxazole (PubChem CID 159691715) has the molecular formula C111H67N11O3 and a molecular weight of 1602.83 g/mol. Its IUPAC name is 2-[4-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazole;2-[4-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazole-6-carbonitrile;2-[6-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-3-pyridinyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazole;2-[4-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazole-6-carbonitrile;2-[6-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-3-pyridinyl]-1,3-benzoxazole
PubChem CID159691715
Molecular FormulaC111H67N11O3
Molecular Weight1602.83 g/mol
Exact Mass1601.54
IUPAC Name2-[4-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazole;2-[4-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazole-6-carbonitrile;2-[6-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-3-pyridinyl]-1,3-benzoxazole
SMILESN#Cc1ccc2nc(-c3ccc(-c4cc5c6c(c4)c4ccccc4n6-c4ccccc4N5c4ccccc4)cc3)oc2c1.c1ccc(N2c3ccccc3-n3c4ccccc4c4cc(-c5ccc(-c6nc7ccccc7o6)cc5)cc2c43)cc1.c1ccc(N2c3ccccc3-n3c4ccccc4c4cc(-c5ccc(-c6nc7ccccc7o6)cn5)cc2c43)cc1
InChIInChI=1S/C38H22N4O.C37H23N3O.C36H22N4O/c39-23-24-14-19-31-36(20-24)43-38(40-31)26-17-15-25(16-18-26)27-21-30-29-10-4-5-11-32(29)42-34-13-7-6-12-33(34)41(35(22-27)37(30)42)28-8-2-1-3-9-28;1-2-10-27(11-3-1)39-32-15-7-8-16-33(32)40-31-14-6-4-12-28(31)29-22-26(23-34(39)36(29)40)24-18-20-25(21-19-24)37-38-30-13-5-9-17-35(30)41-37;1-2-10-25(11-3-1)39-31-15-7-8-16-32(31)40-30-14-6-4-12-26(30)27-20-24(21-33(39)35(27)40)28-19-18-23(22-37-28)36-38-29-13-5-9-17-34(29)41-36/h1-22H;1-23H;1-22H
InChIKeyMWMQJDITLCKONK-UHFFFAOYSA-N
XLogP29.39
TPSA139.28 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001602.83
LogP ≤ 529.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 2-[4-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazole;2-[4-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazole-6-carbonitrile;2-[6-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-3-pyridinyl]-1,3-benzoxazole with MolForge

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Related Compounds

6-(9-phenylcarbazol-3-yl)-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole
CID 158893330
2-[4-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-6-isocyano-1,3-benzoxazole
CID 159600381
2-[9-(4-phenylphenyl)carbazol-3-yl]-1,3-benzoxazole
CID 59228212
2-(4-carbazol-9-ylphenyl)-6-phenyl-1,3-benzoxazole
CID 59228217
2-[6-(1,3-benzoxazol-2-yl)-9-[4-(9-phenylcarbazol-2-yl)phenyl]carbazol-3-yl]-1,3-benzoxazole
CID 155366571
4-[5-(N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-phenylanilino)-2-pyridinyl]benzonitrile
CID 169061597
2-[6-(1,3-benzoxazol-2-yl)-9-phenylcarbazol-3-yl]-1,3-benzoxazole
CID 155366285
2-[4-(4-carbazol-9-ylphenyl)phenyl]-6-(3-phenylphenyl)-1,3-benzoxazole
CID 137473397
4-[4-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]naphthalen-1-yl]benzonitrile
CID 171431310
2-[4-[9-phenyl-6-(2-phenylphenyl)carbazol-3-yl]phenyl]-1,3-benzoxazole
CID 59228242
2-[4-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]phenyl]-1,3-benzoxazole
CID 134237440
2-(4-carbazol-9-ylphenyl)-5-phenyl-[1,3]oxazolo[4,5-b]phenoxazine
CID 90201733

Frequently Asked Questions

What is the IUPAC name of 2-[4-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazole;2-[4-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazole-6-carbonitrile;2-[6-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-3-pyridinyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazole;2-[4-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazole-6-carbonitrile;2-[6-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-3-pyridinyl]-1,3-benzoxazole (CID 159691715) is 2-[4-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazole;2-[4-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazole-6-carbonitrile;2-[6-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-3-pyridinyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazole;2-[4-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazole-6-carbonitrile;2-[6-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-3-pyridinyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazole;2-[4-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazole-6-carbonitrile;2-[6-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-3-pyridinyl]-1,3-benzoxazole is N#Cc1ccc2nc(-c3ccc(-c4cc5c6c(c4)c4ccccc4n6-c4ccccc4N5c4ccccc4)cc3)oc2c1.c1ccc(N2c3ccccc3-n3c4ccccc4c4cc(-c5ccc(-c6nc7ccccc7o6)cc5)cc2c43)cc1.c1ccc(N2c3ccccc3-n3c4ccccc4c4cc(-c5ccc(-c6nc7ccccc7o6)cn5)cc2c43)cc1.
What is the InChIKey of 2-[4-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazole;2-[4-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazole-6-carbonitrile;2-[6-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-3-pyridinyl]-1,3-benzoxazole?
The InChIKey is MWMQJDITLCKONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N4O.C37H23N3O.C36H22N4O/c39-23-24-14-19-31-36(20-24)43-38(40-31)26-17-15-25(16-18-26)27-21-30-29-10-4-5-11-32(29)42-34-13-7-6-12-33(34)41(35(22-27)37(30)42)28-8-2-1-3-9-28;1-2-10-27(11-3-1)39-32-15-7-8-16-33(32)40-31-14-6-4-12-28(31)29-22-26(23-34(39)36(29)40)24-18-20-25(21-19-24)37-38-30-13-5-9-17-35(30)41-37;1-2-10-25(11-3-1)39-31-15-7-8-16-32(31)40-30-14-6-4-12-26(30)27-20-24(21-33(39)35(27)40)28-19-18-23(22-37-28)36-38-29-13-5-9-17-34(29)41-36/h1-22H;1-23H;1-22H.
What are the key properties of 2-[4-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazole;2-[4-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazole-6-carbonitrile;2-[6-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-3-pyridinyl]-1,3-benzoxazole?
2-[4-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazole;2-[4-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazole-6-carbonitrile;2-[6-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-3-pyridinyl]-1,3-benzoxazole has a molecular weight of 1602.83 g/mol, XLogP of 29.39, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazole;2-[4-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazole-6-carbonitrile;2-[6-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-3-pyridinyl]-1,3-benzoxazole is sourced from PubChem (CID 159691715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).