19-naphthalen-1-yl-17-(4-phenylcyclohexa-1,5-dien-1-yl)-10-oxa-1,16,18-triazanonacyclo[19.13.2.02,14.03,11.04,9.015,20.024,35.025,34.027,32]hexatriaconta-2(14),4(9),5,12,15,17,19,21(36),22,24(35),25,27,29,31,33-pentadecaene

C54H37N3O — CID 167044114

IUPAC19-naphthalen-1-yl-17-(4-phenylcyclohexa-1,5-dien-1-yl)-10-oxa-1,16,18-triazanonacyclo[19.13.2.02,14.03,11.04,9.015,20.024,35.025,34.027,32]hexatriaconta-2(14),4(9),5,12,15,17,19,21(36),22,24(35),25,27,29,31,33-pentadecaene
SMILESC1=CC2=C(CC1)OC1C=CC3=C(C21)n1c2cc(ccc2c2cc4ccccc4cc21)-c1c3nc(C2=CCC(c3ccccc3)C=C2)nc1-c1cccc2ccccc12
InChIInChI=1S/C54H37N3O/c1-2-11-32(12-3-1)33-21-23-35(24-22-33)54-55-51(41-19-10-16-34-13-6-7-17-39(34)41)49-38-25-26-40-44-29-36-14-4-5-15-37(36)30-46(44)57(45(40)31-38)53-43(52(49)56-54)27-28-48-50(53)42-18-8-9-20-47(42)58-48/h1-8,10-19,21,23-31,33,48,50H,9,20,22H2
InChIKeyJLLZRXBKAKIUAD-UHFFFAOYSA-N
MW743.91 g/mol
LogP13.22
Rot. Bonds3

About 19-naphthalen-1-yl-17-(4-phenylcyclohexa-1,5-dien-1-yl)-10-oxa-1,16,18-triazanonacyclo[19.13.2.02,14.03,11.04,9.015,20.024,35.025,34.027,32]hexatriaconta-2(14),4(9),5,12,15,17,19,21(36),22,24(35),25,27,29,31,33-pentadecaene

19-naphthalen-1-yl-17-(4-phenylcyclohexa-1,5-dien-1-yl)-10-oxa-1,16,18-triazanonacyclo[19.13.2.02,14.03,11.04,9.015,20.024,35.025,34.027,32]hexatriaconta-2(14),4(9),5,12,15,17,19,21(36),22,24(35),25,27,29,31,33-pentadecaene (PubChem CID 167044114) has the molecular formula C54H37N3O and a molecular weight of 743.91 g/mol. Its IUPAC name is 19-naphthalen-1-yl-17-(4-phenylcyclohexa-1,5-dien-1-yl)-10-oxa-1,16,18-triazanonacyclo[19.13.2.02,14.03,11.04,9.015,20.024,35.025,34.027,32]hexatriaconta-2(14),4(9),5,12,15,17,19,21(36),22,24(35),25,27,29,31,33-pentadecaene.

Molecular Properties

Compound Name19-naphthalen-1-yl-17-(4-phenylcyclohexa-1,5-dien-1-yl)-10-oxa-1,16,18-triazanonacyclo[19.13.2.02,14.03,11.04,9.015,20.024,35.025,34.027,32]hexatriaconta-2(14),4(9),5,12,15,17,19,21(36),22,24(35),25,27,29,31,33-pentadecaene
PubChem CID167044114
Molecular FormulaC54H37N3O
Molecular Weight743.91 g/mol
Exact Mass743.29
IUPAC Name19-naphthalen-1-yl-17-(4-phenylcyclohexa-1,5-dien-1-yl)-10-oxa-1,16,18-triazanonacyclo[19.13.2.02,14.03,11.04,9.015,20.024,35.025,34.027,32]hexatriaconta-2(14),4(9),5,12,15,17,19,21(36),22,24(35),25,27,29,31,33-pentadecaene
SMILESC1=CC2=C(CC1)OC1C=CC3=C(C21)n1c2cc(ccc2c2cc4ccccc4cc21)-c1c3nc(C2=CCC(c3ccccc3)C=C2)nc1-c1cccc2ccccc12
InChIInChI=1S/C54H37N3O/c1-2-11-32(12-3-1)33-21-23-35(24-22-33)54-55-51(41-19-10-16-34-13-6-7-17-39(34)41)49-38-25-26-40-44-29-36-14-4-5-15-37(36)30-46(44)57(45(40)31-38)53-43(52(49)56-54)27-28-48-50(53)42-18-8-9-20-47(42)58-48/h1-8,10-19,21,23-31,33,48,50H,9,20,22H2
InChIKeyJLLZRXBKAKIUAD-UHFFFAOYSA-N
XLogP13.22
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.91
LogP ≤ 513.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 19-naphthalen-1-yl-17-(4-phenylcyclohexa-1,5-dien-1-yl)-10-oxa-1,16,18-triazanonacyclo[19.13.2.02,14.03,11.04,9.015,20.024,35.025,34.027,32]hexatriaconta-2(14),4(9),5,12,15,17,19,21(36),22,24(35),25,27,29,31,33-pentadecaene with MolForge

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Related Compounds

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CID 167008238
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CID 174299395
2-dibenzofuran-1-yl-4-naphthalen-2-yl-6-[4-(4-phenylcyclohexa-1,5-dien-1-yl)naphthalen-1-yl]-1,3,5-triazine
CID 177112927
2-(4-naphthalen-1-yl-4a,9b-dihydrodibenzofuran-1-yl)-4-(4-naphthalen-2-ylcyclohexa-1,5-dien-1-yl)-6-phenyl-1,3,5-triazine
CID 170008980
3-[4-(10-naphthalen-2-ylphenanthren-3-yl)cyclohexa-1,5-dien-1-yl]-9-phenylcarbazole
CID 145156378
9-(4-phenylcyclohexa-1,5-dien-1-yl)-7-triphenylen-2-yl-1,2,4b,8a-tetrahydrocarbazole
CID 137397812
2-dibenzofuran-1-yl-4-(4-methylcyclohexa-1,5-dien-1-yl)-6-(4-naphthalen-2-yl-3-phenylphenyl)-1,3,5-triazine
CID 170129891
2-[4-[10-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-3,4,4a,10-tetrahydroanthracen-9-yl]cyclohexa-1,5-dien-1-yl]-3a,7a-dihydro-1,3-benzoxazole
CID 88904227
9-[2-(4-cyclohexa-2,4-dien-1-ylphenyl)-4-[4-[(1S)-cyclohexa-2,4-dien-1-yl]-6-phenyl-1,3,5-triazin-2-yl]-6-[(4R)-4-phenylcyclohexa-1,5-dien-1-yl]phenyl]-3,6-diphenylcarbazole
CID 167072509
2-[4-[3-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-8-yl)phenyl]cyclohexa-1,5-dien-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 163902617
9-[4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]-2-[(1S)-4-phenylcyclohexa-2,4-dien-1-yl]-6-(4-phenylphenyl)phenyl]-3-phenylcarbazole
CID 153304474
9-(4-phenylcyclohexa-1,5-dien-1-yl)-3-(4-phenylphenyl)carbazole
CID 129022406

Frequently Asked Questions

What is the IUPAC name of 19-naphthalen-1-yl-17-(4-phenylcyclohexa-1,5-dien-1-yl)-10-oxa-1,16,18-triazanonacyclo[19.13.2.02,14.03,11.04,9.015,20.024,35.025,34.027,32]hexatriaconta-2(14),4(9),5,12,15,17,19,21(36),22,24(35),25,27,29,31,33-pentadecaene?
The IUPAC name of 19-naphthalen-1-yl-17-(4-phenylcyclohexa-1,5-dien-1-yl)-10-oxa-1,16,18-triazanonacyclo[19.13.2.02,14.03,11.04,9.015,20.024,35.025,34.027,32]hexatriaconta-2(14),4(9),5,12,15,17,19,21(36),22,24(35),25,27,29,31,33-pentadecaene (CID 167044114) is 19-naphthalen-1-yl-17-(4-phenylcyclohexa-1,5-dien-1-yl)-10-oxa-1,16,18-triazanonacyclo[19.13.2.02,14.03,11.04,9.015,20.024,35.025,34.027,32]hexatriaconta-2(14),4(9),5,12,15,17,19,21(36),22,24(35),25,27,29,31,33-pentadecaene.
What is the SMILES notation for 19-naphthalen-1-yl-17-(4-phenylcyclohexa-1,5-dien-1-yl)-10-oxa-1,16,18-triazanonacyclo[19.13.2.02,14.03,11.04,9.015,20.024,35.025,34.027,32]hexatriaconta-2(14),4(9),5,12,15,17,19,21(36),22,24(35),25,27,29,31,33-pentadecaene?
The canonical SMILES for 19-naphthalen-1-yl-17-(4-phenylcyclohexa-1,5-dien-1-yl)-10-oxa-1,16,18-triazanonacyclo[19.13.2.02,14.03,11.04,9.015,20.024,35.025,34.027,32]hexatriaconta-2(14),4(9),5,12,15,17,19,21(36),22,24(35),25,27,29,31,33-pentadecaene is C1=CC2=C(CC1)OC1C=CC3=C(C21)n1c2cc(ccc2c2cc4ccccc4cc21)-c1c3nc(C2=CCC(c3ccccc3)C=C2)nc1-c1cccc2ccccc12.
What is the InChIKey of 19-naphthalen-1-yl-17-(4-phenylcyclohexa-1,5-dien-1-yl)-10-oxa-1,16,18-triazanonacyclo[19.13.2.02,14.03,11.04,9.015,20.024,35.025,34.027,32]hexatriaconta-2(14),4(9),5,12,15,17,19,21(36),22,24(35),25,27,29,31,33-pentadecaene?
The InChIKey is JLLZRXBKAKIUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H37N3O/c1-2-11-32(12-3-1)33-21-23-35(24-22-33)54-55-51(41-19-10-16-34-13-6-7-17-39(34)41)49-38-25-26-40-44-29-36-14-4-5-15-37(36)30-46(44)57(45(40)31-38)53-43(52(49)56-54)27-28-48-50(53)42-18-8-9-20-47(42)58-48/h1-8,10-19,21,23-31,33,48,50H,9,20,22H2.
What are the key properties of 19-naphthalen-1-yl-17-(4-phenylcyclohexa-1,5-dien-1-yl)-10-oxa-1,16,18-triazanonacyclo[19.13.2.02,14.03,11.04,9.015,20.024,35.025,34.027,32]hexatriaconta-2(14),4(9),5,12,15,17,19,21(36),22,24(35),25,27,29,31,33-pentadecaene?
19-naphthalen-1-yl-17-(4-phenylcyclohexa-1,5-dien-1-yl)-10-oxa-1,16,18-triazanonacyclo[19.13.2.02,14.03,11.04,9.015,20.024,35.025,34.027,32]hexatriaconta-2(14),4(9),5,12,15,17,19,21(36),22,24(35),25,27,29,31,33-pentadecaene has a molecular weight of 743.91 g/mol, XLogP of 13.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 19-naphthalen-1-yl-17-(4-phenylcyclohexa-1,5-dien-1-yl)-10-oxa-1,16,18-triazanonacyclo[19.13.2.02,14.03,11.04,9.015,20.024,35.025,34.027,32]hexatriaconta-2(14),4(9),5,12,15,17,19,21(36),22,24(35),25,27,29,31,33-pentadecaene is sourced from PubChem (CID 167044114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).