12-(1,3-benzoxazol-6-yl)-7-[9-(1,3-benzoxazol-6-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaen-20-yl]-15-oxa-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene

C58H30N4O3S — CID 130369545

IUPAC12-(1,3-benzoxazol-6-yl)-7-[9-(1,3-benzoxazol-6-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaen-20-yl]-15-oxa-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene
SMILESc1ccc2c(c1)oc1c2ccc2c3c4cccc(-c5ccc6sc7c(c6c5)c5ccccc5c5c7c6ccccc6n5-c5ccc6ncoc6c5)c4ccc3n(-c3ccc4ncoc4c3)c21
InChIInChI=1S/C58H30N4O3S/c1-2-10-39-38(9-1)53-43-26-31(16-25-51(43)66-58(53)54-41-11-3-5-14-46(41)61(55(39)54)32-17-22-44-49(27-32)63-29-59-44)34-12-7-13-37-35(34)21-24-47-52(37)42-20-19-40-36-8-4-6-15-48(36)65-57(40)56(42)62(47)33-18-23-45-50(28-33)64-30-60-45/h1-30H
InChIKeyOWAZCBRQJKYMOF-UHFFFAOYSA-N
MW862.97 g/mol
LogP16.40
Rot. Bonds3

About 12-(1,3-benzoxazol-6-yl)-7-[9-(1,3-benzoxazol-6-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaen-20-yl]-15-oxa-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene

12-(1,3-benzoxazol-6-yl)-7-[9-(1,3-benzoxazol-6-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaen-20-yl]-15-oxa-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene (PubChem CID 130369545) has the molecular formula C58H30N4O3S and a molecular weight of 862.97 g/mol. Its IUPAC name is 12-(1,3-benzoxazol-6-yl)-7-[9-(1,3-benzoxazol-6-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaen-20-yl]-15-oxa-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene.

Molecular Properties

Compound Name12-(1,3-benzoxazol-6-yl)-7-[9-(1,3-benzoxazol-6-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaen-20-yl]-15-oxa-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene
PubChem CID130369545
Molecular FormulaC58H30N4O3S
Molecular Weight862.97 g/mol
Exact Mass862.20
IUPAC Name12-(1,3-benzoxazol-6-yl)-7-[9-(1,3-benzoxazol-6-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaen-20-yl]-15-oxa-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene
SMILESc1ccc2c(c1)oc1c2ccc2c3c4cccc(-c5ccc6sc7c(c6c5)c5ccccc5c5c7c6ccccc6n5-c5ccc6ncoc6c5)c4ccc3n(-c3ccc4ncoc4c3)c21
InChIInChI=1S/C58H30N4O3S/c1-2-10-39-38(9-1)53-43-26-31(16-25-51(43)66-58(53)54-41-11-3-5-14-46(41)61(55(39)54)32-17-22-44-49(27-32)63-29-59-44)34-12-7-13-37-35(34)21-24-47-52(37)42-20-19-40-36-8-4-6-15-48(36)65-57(40)56(42)62(47)33-18-23-45-50(28-33)64-30-60-45/h1-30H
InChIKeyOWAZCBRQJKYMOF-UHFFFAOYSA-N
XLogP16.40
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.97
LogP ≤ 516.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 12-(1,3-benzoxazol-6-yl)-7-[9-(1,3-benzoxazol-6-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaen-20-yl]-15-oxa-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(1,3-benzoxazol-6-yl)-7-[9-(1,3-benzoxazol-6-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaen-20-yl]-15-oxa-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene?
The IUPAC name of 12-(1,3-benzoxazol-6-yl)-7-[9-(1,3-benzoxazol-6-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaen-20-yl]-15-oxa-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene (CID 130369545) is 12-(1,3-benzoxazol-6-yl)-7-[9-(1,3-benzoxazol-6-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaen-20-yl]-15-oxa-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene.
What is the SMILES notation for 12-(1,3-benzoxazol-6-yl)-7-[9-(1,3-benzoxazol-6-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaen-20-yl]-15-oxa-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene?
The canonical SMILES for 12-(1,3-benzoxazol-6-yl)-7-[9-(1,3-benzoxazol-6-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaen-20-yl]-15-oxa-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene is c1ccc2c(c1)oc1c2ccc2c3c4cccc(-c5ccc6sc7c(c6c5)c5ccccc5c5c7c6ccccc6n5-c5ccc6ncoc6c5)c4ccc3n(-c3ccc4ncoc4c3)c21.
What is the InChIKey of 12-(1,3-benzoxazol-6-yl)-7-[9-(1,3-benzoxazol-6-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaen-20-yl]-15-oxa-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene?
The InChIKey is OWAZCBRQJKYMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H30N4O3S/c1-2-10-39-38(9-1)53-43-26-31(16-25-51(43)66-58(53)54-41-11-3-5-14-46(41)61(55(39)54)32-17-22-44-49(27-32)63-29-59-44)34-12-7-13-37-35(34)21-24-47-52(37)42-20-19-40-36-8-4-6-15-48(36)65-57(40)56(42)62(47)33-18-23-45-50(28-33)64-30-60-45/h1-30H.
What are the key properties of 12-(1,3-benzoxazol-6-yl)-7-[9-(1,3-benzoxazol-6-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaen-20-yl]-15-oxa-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene?
12-(1,3-benzoxazol-6-yl)-7-[9-(1,3-benzoxazol-6-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaen-20-yl]-15-oxa-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene has a molecular weight of 862.97 g/mol, XLogP of 16.40, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(1,3-benzoxazol-6-yl)-7-[9-(1,3-benzoxazol-6-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaen-20-yl]-15-oxa-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene is sourced from PubChem (CID 130369545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).