29-[15-(3-cyclohexa-2,4-dien-1-ylphenyl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),5,8,12(17),13,15-heptaen-13-yl]-3-oxa-24,29-diazaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.017,25.018,23]nonacosa-1(28),2(10),4,6,8,11,13,15,17(25),18,20,22,26-tridecaene

C52H32N4OS — CID 130381975

IUPAC29-[15-(3-cyclohexa-2,4-dien-1-ylphenyl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),5,8,12(17),13,15-heptaen-13-yl]-3-oxa-24,29-diazaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.017,25.018,23]nonacosa-1(28),2(10),4,6,8,11,13,15,17(25),18,20,22,26-tridecaene
SMILESC1=CCC(c2cccc(-c3nc(-n4c5c6[nH]c7ccccc7c6cc6ccc7cc8c9ccccc9oc8c4c7c65)c4sc5ccc6c(c5c4n3)CCC=C6)c2)C=C1
InChIInChI=1S/C52H32N4OS/c1-2-11-28(12-3-1)30-14-10-15-33(25-30)51-54-46-44-34-16-5-4-13-29(34)23-24-41(44)58-50(46)52(55-51)56-47-42-31(26-37-35-17-6-8-19-39(35)53-45(37)47)21-22-32-27-38-36-18-7-9-20-40(36)57-49(38)48(56)43(32)42/h1-4,6-11,13-15,17-28,53H,5,12,16H2
InChIKeyKFOHJGXCZPFFGL-UHFFFAOYSA-N
MW760.92 g/mol
LogP14.29
Rot. Bonds3

About 29-[15-(3-cyclohexa-2,4-dien-1-ylphenyl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),5,8,12(17),13,15-heptaen-13-yl]-3-oxa-24,29-diazaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.017,25.018,23]nonacosa-1(28),2(10),4,6,8,11,13,15,17(25),18,20,22,26-tridecaene

29-[15-(3-cyclohexa-2,4-dien-1-ylphenyl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),5,8,12(17),13,15-heptaen-13-yl]-3-oxa-24,29-diazaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.017,25.018,23]nonacosa-1(28),2(10),4,6,8,11,13,15,17(25),18,20,22,26-tridecaene (PubChem CID 130381975) has the molecular formula C52H32N4OS and a molecular weight of 760.92 g/mol. Its IUPAC name is 29-[15-(3-cyclohexa-2,4-dien-1-ylphenyl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),5,8,12(17),13,15-heptaen-13-yl]-3-oxa-24,29-diazaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.017,25.018,23]nonacosa-1(28),2(10),4,6,8,11,13,15,17(25),18,20,22,26-tridecaene.

Molecular Properties

Compound Name29-[15-(3-cyclohexa-2,4-dien-1-ylphenyl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),5,8,12(17),13,15-heptaen-13-yl]-3-oxa-24,29-diazaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.017,25.018,23]nonacosa-1(28),2(10),4,6,8,11,13,15,17(25),18,20,22,26-tridecaene
PubChem CID130381975
Molecular FormulaC52H32N4OS
Molecular Weight760.92 g/mol
Exact Mass760.23
IUPAC Name29-[15-(3-cyclohexa-2,4-dien-1-ylphenyl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),5,8,12(17),13,15-heptaen-13-yl]-3-oxa-24,29-diazaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.017,25.018,23]nonacosa-1(28),2(10),4,6,8,11,13,15,17(25),18,20,22,26-tridecaene
SMILESC1=CCC(c2cccc(-c3nc(-n4c5c6[nH]c7ccccc7c6cc6ccc7cc8c9ccccc9oc8c4c7c65)c4sc5ccc6c(c5c4n3)CCC=C6)c2)C=C1
InChIInChI=1S/C52H32N4OS/c1-2-11-28(12-3-1)30-14-10-15-33(25-30)51-54-46-44-34-16-5-4-13-29(34)23-24-41(44)58-50(46)52(55-51)56-47-42-31(26-37-35-17-6-8-19-39(35)53-45(37)47)21-22-32-27-38-36-18-7-9-20-40(36)57-49(38)48(56)43(32)42/h1-4,6-11,13-15,17-28,53H,5,12,16H2
InChIKeyKFOHJGXCZPFFGL-UHFFFAOYSA-N
XLogP14.29
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.92
LogP ≤ 514.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 29-[15-(3-cyclohexa-2,4-dien-1-ylphenyl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),5,8,12(17),13,15-heptaen-13-yl]-3-oxa-24,29-diazaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.017,25.018,23]nonacosa-1(28),2(10),4,6,8,11,13,15,17(25),18,20,22,26-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 29-[15-(3-cyclohexa-2,4-dien-1-ylphenyl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),5,8,12(17),13,15-heptaen-13-yl]-3-oxa-24,29-diazaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.017,25.018,23]nonacosa-1(28),2(10),4,6,8,11,13,15,17(25),18,20,22,26-tridecaene?
The IUPAC name of 29-[15-(3-cyclohexa-2,4-dien-1-ylphenyl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),5,8,12(17),13,15-heptaen-13-yl]-3-oxa-24,29-diazaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.017,25.018,23]nonacosa-1(28),2(10),4,6,8,11,13,15,17(25),18,20,22,26-tridecaene (CID 130381975) is 29-[15-(3-cyclohexa-2,4-dien-1-ylphenyl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),5,8,12(17),13,15-heptaen-13-yl]-3-oxa-24,29-diazaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.017,25.018,23]nonacosa-1(28),2(10),4,6,8,11,13,15,17(25),18,20,22,26-tridecaene.
What is the SMILES notation for 29-[15-(3-cyclohexa-2,4-dien-1-ylphenyl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),5,8,12(17),13,15-heptaen-13-yl]-3-oxa-24,29-diazaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.017,25.018,23]nonacosa-1(28),2(10),4,6,8,11,13,15,17(25),18,20,22,26-tridecaene?
The canonical SMILES for 29-[15-(3-cyclohexa-2,4-dien-1-ylphenyl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),5,8,12(17),13,15-heptaen-13-yl]-3-oxa-24,29-diazaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.017,25.018,23]nonacosa-1(28),2(10),4,6,8,11,13,15,17(25),18,20,22,26-tridecaene is C1=CCC(c2cccc(-c3nc(-n4c5c6[nH]c7ccccc7c6cc6ccc7cc8c9ccccc9oc8c4c7c65)c4sc5ccc6c(c5c4n3)CCC=C6)c2)C=C1.
What is the InChIKey of 29-[15-(3-cyclohexa-2,4-dien-1-ylphenyl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),5,8,12(17),13,15-heptaen-13-yl]-3-oxa-24,29-diazaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.017,25.018,23]nonacosa-1(28),2(10),4,6,8,11,13,15,17(25),18,20,22,26-tridecaene?
The InChIKey is KFOHJGXCZPFFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N4OS/c1-2-11-28(12-3-1)30-14-10-15-33(25-30)51-54-46-44-34-16-5-4-13-29(34)23-24-41(44)58-50(46)52(55-51)56-47-42-31(26-37-35-17-6-8-19-39(35)53-45(37)47)21-22-32-27-38-36-18-7-9-20-40(36)57-49(38)48(56)43(32)42/h1-4,6-11,13-15,17-28,53H,5,12,16H2.
What are the key properties of 29-[15-(3-cyclohexa-2,4-dien-1-ylphenyl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),5,8,12(17),13,15-heptaen-13-yl]-3-oxa-24,29-diazaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.017,25.018,23]nonacosa-1(28),2(10),4,6,8,11,13,15,17(25),18,20,22,26-tridecaene?
29-[15-(3-cyclohexa-2,4-dien-1-ylphenyl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),5,8,12(17),13,15-heptaen-13-yl]-3-oxa-24,29-diazaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.017,25.018,23]nonacosa-1(28),2(10),4,6,8,11,13,15,17(25),18,20,22,26-tridecaene has a molecular weight of 760.92 g/mol, XLogP of 14.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 29-[15-(3-cyclohexa-2,4-dien-1-ylphenyl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),5,8,12(17),13,15-heptaen-13-yl]-3-oxa-24,29-diazaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.017,25.018,23]nonacosa-1(28),2(10),4,6,8,11,13,15,17(25),18,20,22,26-tridecaene is sourced from PubChem (CID 130381975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).