2-[5-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)naphtho[2,1-b][1]benzofuran-10-yl]-1,3-benzoxazole

C45H24N2O2 — CID 171754197

IUPAC2-[5-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)naphtho[2,1-b][1]benzofuran-10-yl]-1,3-benzoxazole
SMILESc1ccc2c(c1)-c1cccc3ccc4c(c13)c1c-2cccc1n4-c1cc2oc3ccc(-c4nc5ccccc5o4)cc3c2c2ccccc12
InChIInChI=1S/C45H24N2O2/c1-2-11-28-27(10-1)30-14-7-9-25-19-21-36-44(41(25)30)43-31(28)15-8-17-35(43)47(36)37-24-40-42(32-13-4-3-12-29(32)37)33-23-26(20-22-38(33)48-40)45-46-34-16-5-6-18-39(34)49-45/h1-24H
InChIKeyDQCNCRWEFRVRFB-UHFFFAOYSA-N
MW624.70 g/mol
LogP12.45
Rot. Bonds2

About 2-[5-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)naphtho[2,1-b][1]benzofuran-10-yl]-1,3-benzoxazole

2-[5-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)naphtho[2,1-b][1]benzofuran-10-yl]-1,3-benzoxazole (PubChem CID 171754197) has the molecular formula C45H24N2O2 and a molecular weight of 624.70 g/mol. Its IUPAC name is 2-[5-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)naphtho[2,1-b][1]benzofuran-10-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[5-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)naphtho[2,1-b][1]benzofuran-10-yl]-1,3-benzoxazole
PubChem CID171754197
Molecular FormulaC45H24N2O2
Molecular Weight624.70 g/mol
Exact Mass624.18
IUPAC Name2-[5-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)naphtho[2,1-b][1]benzofuran-10-yl]-1,3-benzoxazole
SMILESc1ccc2c(c1)-c1cccc3ccc4c(c13)c1c-2cccc1n4-c1cc2oc3ccc(-c4nc5ccccc5o4)cc3c2c2ccccc12
InChIInChI=1S/C45H24N2O2/c1-2-11-28-27(10-1)30-14-7-9-25-19-21-36-44(41(25)30)43-31(28)15-8-17-35(43)47(36)37-24-40-42(32-13-4-3-12-29(32)37)33-23-26(20-22-38(33)48-40)45-46-34-16-5-6-18-39(34)49-45/h1-24H
InChIKeyDQCNCRWEFRVRFB-UHFFFAOYSA-N
XLogP12.45
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.70
LogP ≤ 512.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[5-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)naphtho[2,1-b][1]benzofuran-10-yl]-1,3-benzoxazole with MolForge

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Related Compounds

2-(5-benzo[b]carbazol-5-ylnaphtho[2,1-b][1]benzofuran-9-yl)-1,3-benzoxazole
CID 171754651
2-[9-[8-bromo-1-(9-phenylcarbazol-4-yl)dibenzofuran-3-yl]carbazol-3-yl]-1,3-benzoxazole
CID 164805729
2-[3-(8-carbazol-9-ylnaphthalen-2-yl)phenyl]-1,3-benzoxazole
CID 46187140
2-[9-(4-naphthalen-1-ylphenyl)carbazol-3-yl]-1,3-benzoxazole
CID 59227934
2-[9-(1-phenylbenzo[c]carbazol-7-yl)naphtho[1,2-b][1]benzofuran-8-yl]-1,3-benzoxazole
CID 171755372
2-[7-[4-[7-(1,3-benzoxazol-2-yl)naphthalen-2-yl]-6-(2-carbazol-9-ylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]-1,3-benzoxazole
CID 149442603
5-[10-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-5-yl]benzo[b]carbazole
CID 163845474
2-[3-(4-benzo[b]carbazol-5-ylnaphthalen-1-yl)oxyphenyl]-1,3-benzoxazole
CID 171754336
2-(6-benzo[c]carbazol-7-ylnaphtho[1,2-b][1]benzofuran-9-yl)-1,3-benzoxazole
CID 171755384
23-[1-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
CID 163466121
2-[6-(1,3-benzoxazol-2-yl)-9-(3-pyrimidin-2-ylnaphthalen-2-yl)carbazol-3-yl]-1,3-benzoxazole
CID 155366220
17-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-9-oxa-17-azaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaene
CID 165092968

Frequently Asked Questions

What is the IUPAC name of 2-[5-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)naphtho[2,1-b][1]benzofuran-10-yl]-1,3-benzoxazole?
The IUPAC name of 2-[5-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)naphtho[2,1-b][1]benzofuran-10-yl]-1,3-benzoxazole (CID 171754197) is 2-[5-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)naphtho[2,1-b][1]benzofuran-10-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[5-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)naphtho[2,1-b][1]benzofuran-10-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[5-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)naphtho[2,1-b][1]benzofuran-10-yl]-1,3-benzoxazole is c1ccc2c(c1)-c1cccc3ccc4c(c13)c1c-2cccc1n4-c1cc2oc3ccc(-c4nc5ccccc5o4)cc3c2c2ccccc12.
What is the InChIKey of 2-[5-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)naphtho[2,1-b][1]benzofuran-10-yl]-1,3-benzoxazole?
The InChIKey is DQCNCRWEFRVRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H24N2O2/c1-2-11-28-27(10-1)30-14-7-9-25-19-21-36-44(41(25)30)43-31(28)15-8-17-35(43)47(36)37-24-40-42(32-13-4-3-12-29(32)37)33-23-26(20-22-38(33)48-40)45-46-34-16-5-6-18-39(34)49-45/h1-24H.
What are the key properties of 2-[5-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)naphtho[2,1-b][1]benzofuran-10-yl]-1,3-benzoxazole?
2-[5-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)naphtho[2,1-b][1]benzofuran-10-yl]-1,3-benzoxazole has a molecular weight of 624.70 g/mol, XLogP of 12.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)naphtho[2,1-b][1]benzofuran-10-yl]-1,3-benzoxazole is sourced from PubChem (CID 171754197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).