13-(4-tert-butyl-2-phenylphenyl)-31,31-dimethyl-3-oxa-21-thia-13,24-diaza-23-boradecacyclo[21.13.1.124,32.02,10.04,9.012,37.014,22.015,20.025,30.036,38]octatriaconta-1,4,6,8,10,12(37),14(22),15,17,19,25,27,29,32,34,36(38)-hexadecaene

C51H39BN2OS — CID 174130541

About 13-(4-tert-butyl-2-phenylphenyl)-31,31-dimethyl-3-oxa-21-thia-13,24-diaza-23-boradecacyclo[21.13.1.124,32.02,10.04,9.012,37.014,22.015,20.025,30.036,38]octatriaconta-1,4,6,8,10,12(37),14(22),15,17,19,25,27,29,32,34,36(38)-hexadecaene

13-(4-tert-butyl-2-phenylphenyl)-31,31-dimethyl-3-oxa-21-thia-13,24-diaza-23-boradecacyclo[21.13.1.124,32.02,10.04,9.012,37.014,22.015,20.025,30.036,38]octatriaconta-1,4,6,8,10,12(37),14(22),15,17,19,25,27,29,32,34,36(38)-hexadecaene (PubChem CID 174130541) has the molecular formula C51H39BN2OS and a molecular weight of 738.77 g/mol. Its IUPAC name is 13-(4-tert-butyl-2-phenylphenyl)-31,31-dimethyl-3-oxa-21-thia-13,24-diaza-23-boradecacyclo[21.13.1.124,32.02,10.04,9.012,37.014,22.015,20.025,30.036,38]octatriaconta-1,4,6,8,10,12(37),14(22),15,17,19,25,27,29,32,34,36(38)-hexadecaene.

Molecular Properties

• Compound Name: 13-(4-tert-butyl-2-phenylphenyl)-31,31-dimethyl-3-oxa-21-thia-13,24-diaza-23-boradecacyclo[21.13.1.124,32.02,10.04,9.012,37.014,22.015,20.025,30.036,38]octatriaconta-1,4,6,8,10,12(37),14(22),15,17,19,25,27,29,32,34,36(38)-hexadecaene
• PubChem CID: 174130541
• Molecular Formula: C51H39BN2OS
• Molecular Weight: 738.77 g/mol
• Exact Mass: 738.29
• IUPAC Name: 13-(4-tert-butyl-2-phenylphenyl)-31,31-dimethyl-3-oxa-21-thia-13,24-diaza-23-boradecacyclo[21.13.1.124,32.02,10.04,9.012,37.014,22.015,20.025,30.036,38]octatriaconta-1,4,6,8,10,12(37),14(22),15,17,19,25,27,29,32,34,36(38)-hexadecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc4c(oc5ccccc54)c4c3B(c3sc5ccccc5c32)N2c3ccccc3C(C)(C)c3cccc-4c32)c(-c2ccccc2)c1
• InChI: InChI=1S/C51H39BN2OS/c1-50(2,3)31-26-27-39(35(28-31)30-16-7-6-8-17-30)53-41-29-36-32-18-9-13-24-42(32)55-48(36)44-34-20-15-22-38-46(34)54(40-23-12-11-21-37(40)51(38,4)5)52(45(41)44)49-47(53)33-19-10-14-25-43(33)56-49/h6-29H,1-5H3
• InChIKey: IZJBGXBOCYVDOI-UHFFFAOYSA-N
• XLogP: 13.11
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.77
LogP ≤ 5	13.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-(4-tert-butyl-2-phenylphenyl)-31,31-dimethyl-3-oxa-21-thia-13,24-diaza-23-boradecacyclo[21.13.1.124,32.02,10.04,9.012,37.014,22.015,20.025,30.036,38]octatriaconta-1,4,6,8,10,12(37),14(22),15,17,19,25,27,29,32,34,36(38)-hexadecaene?

The IUPAC name of 13-(4-tert-butyl-2-phenylphenyl)-31,31-dimethyl-3-oxa-21-thia-13,24-diaza-23-boradecacyclo[21.13.1.124,32.02,10.04,9.012,37.014,22.015,20.025,30.036,38]octatriaconta-1,4,6,8,10,12(37),14(22),15,17,19,25,27,29,32,34,36(38)-hexadecaene (CID 174130541) is 13-(4-tert-butyl-2-phenylphenyl)-31,31-dimethyl-3-oxa-21-thia-13,24-diaza-23-boradecacyclo[21.13.1.124,32.02,10.04,9.012,37.014,22.015,20.025,30.036,38]octatriaconta-1,4,6,8,10,12(37),14(22),15,17,19,25,27,29,32,34,36(38)-hexadecaene.

What is the SMILES notation for 13-(4-tert-butyl-2-phenylphenyl)-31,31-dimethyl-3-oxa-21-thia-13,24-diaza-23-boradecacyclo[21.13.1.124,32.02,10.04,9.012,37.014,22.015,20.025,30.036,38]octatriaconta-1,4,6,8,10,12(37),14(22),15,17,19,25,27,29,32,34,36(38)-hexadecaene?

The canonical SMILES for 13-(4-tert-butyl-2-phenylphenyl)-31,31-dimethyl-3-oxa-21-thia-13,24-diaza-23-boradecacyclo[21.13.1.124,32.02,10.04,9.012,37.014,22.015,20.025,30.036,38]octatriaconta-1,4,6,8,10,12(37),14(22),15,17,19,25,27,29,32,34,36(38)-hexadecaene is CC(C)(C)c1ccc(N2c3cc4c(oc5ccccc54)c4c3B(c3sc5ccccc5c32)N2c3ccccc3C(C)(C)c3cccc-4c32)c(-c2ccccc2)c1.

What is the InChIKey of 13-(4-tert-butyl-2-phenylphenyl)-31,31-dimethyl-3-oxa-21-thia-13,24-diaza-23-boradecacyclo[21.13.1.124,32.02,10.04,9.012,37.014,22.015,20.025,30.036,38]octatriaconta-1,4,6,8,10,12(37),14(22),15,17,19,25,27,29,32,34,36(38)-hexadecaene?

The InChIKey is IZJBGXBOCYVDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H39BN2OS/c1-50(2,3)31-26-27-39(35(28-31)30-16-7-6-8-17-30)53-41-29-36-32-18-9-13-24-42(32)55-48(36)44-34-20-15-22-38-46(34)54(40-23-12-11-21-37(40)51(38,4)5)52(45(41)44)49-47(53)33-19-10-14-25-43(33)56-49/h6-29H,1-5H3.

What are the key properties of 13-(4-tert-butyl-2-phenylphenyl)-31,31-dimethyl-3-oxa-21-thia-13,24-diaza-23-boradecacyclo[21.13.1.124,32.02,10.04,9.012,37.014,22.015,20.025,30.036,38]octatriaconta-1,4,6,8,10,12(37),14(22),15,17,19,25,27,29,32,34,36(38)-hexadecaene?

13-(4-tert-butyl-2-phenylphenyl)-31,31-dimethyl-3-oxa-21-thia-13,24-diaza-23-boradecacyclo[21.13.1.124,32.02,10.04,9.012,37.014,22.015,20.025,30.036,38]octatriaconta-1,4,6,8,10,12(37),14(22),15,17,19,25,27,29,32,34,36(38)-hexadecaene has a molecular weight of 738.77 g/mol, XLogP of 13.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(4-tert-butyl-2-phenylphenyl)-31,31-dimethyl-3-oxa-21-thia-13,24-diaza-23-boradecacyclo[21.13.1.124,32.02,10.04,9.012,37.014,22.015,20.025,30.036,38]octatriaconta-1,4,6,8,10,12(37),14(22),15,17,19,25,27,29,32,34,36(38)-hexadecaene is sourced from PubChem (CID 174130541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).