15-(4-butyl-2-phenylphenyl)-18,27-diphenyl-6-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.021,26]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),21,23,25-dodecaene

About 15-(4-butyl-2-phenylphenyl)-18,27-diphenyl-6-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.021,26]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),21,23,25-dodecaene

15-(4-butyl-2-phenylphenyl)-18,27-diphenyl-6-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.021,26]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),21,23,25-dodecaene (PubChem CID 174142798) has the molecular formula C52H39BN2S and a molecular weight of 734.78 g/mol. Its IUPAC name is 15-(4-butyl-2-phenylphenyl)-18,27-diphenyl-6-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.021,26]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),21,23,25-dodecaene.

Molecular Properties

Compound Name	15-(4-butyl-2-phenylphenyl)-18,27-diphenyl-6-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.021,26]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),21,23,25-dodecaene
PubChem CID	174142798
Molecular Formula	C52H39BN2S
Molecular Weight	734.78 g/mol
Exact Mass	734.29
IUPAC Name	15-(4-butyl-2-phenylphenyl)-18,27-diphenyl-6-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.021,26]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),21,23,25-dodecaene
SMILES	CCCCc1ccc(N2c3cc(-c4ccccc4)cc4c3B(c3ccc5sc6ccccc6c5c32)N(c2ccccc2)c2ccccc2-4)c(-c2ccccc2)c1
InChI	InChI=1S/C52H39BN2S/c1-2-3-17-35-28-30-45(42(32-35)37-20-9-5-10-21-37)54-47-34-38(36-18-7-4-8-19-36)33-43-40-24-13-15-26-46(40)55(39-22-11-6-12-23-39)53(51(43)47)44-29-31-49-50(52(44)54)41-25-14-16-27-48(41)56-49/h4-16,18-34H,2-3,17H2,1H3
InChIKey	APQWMGLJYVNHJV-UHFFFAOYSA-N
XLogP	13.44
TPSA	6.48 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	7
Heavy Atoms	56
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.78
LogP ≤ 5	13.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 15-(4-butyl-2-phenylphenyl)-18,27-diphenyl-6-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.021,26]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),21,23,25-dodecaene?

The IUPAC name of 15-(4-butyl-2-phenylphenyl)-18,27-diphenyl-6-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.021,26]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),21,23,25-dodecaene (CID 174142798) is 15-(4-butyl-2-phenylphenyl)-18,27-diphenyl-6-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.021,26]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),21,23,25-dodecaene.

What is the SMILES notation for 15-(4-butyl-2-phenylphenyl)-18,27-diphenyl-6-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.021,26]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),21,23,25-dodecaene?

The canonical SMILES for 15-(4-butyl-2-phenylphenyl)-18,27-diphenyl-6-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.021,26]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),21,23,25-dodecaene is CCCCc1ccc(N2c3cc(-c4ccccc4)cc4c3B(c3ccc5sc6ccccc6c5c32)N(c2ccccc2)c2ccccc2-4)c(-c2ccccc2)c1.

What is the InChIKey of 15-(4-butyl-2-phenylphenyl)-18,27-diphenyl-6-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.021,26]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),21,23,25-dodecaene?

The InChIKey is APQWMGLJYVNHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H39BN2S/c1-2-3-17-35-28-30-45(42(32-35)37-20-9-5-10-21-37)54-47-34-38(36-18-7-4-8-19-36)33-43-40-24-13-15-26-46(40)55(39-22-11-6-12-23-39)53(51(43)47)44-29-31-49-50(52(44)54)41-25-14-16-27-48(41)56-49/h4-16,18-34H,2-3,17H2,1H3.

What are the key properties of 15-(4-butyl-2-phenylphenyl)-18,27-diphenyl-6-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.021,26]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),21,23,25-dodecaene?

15-(4-butyl-2-phenylphenyl)-18,27-diphenyl-6-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.021,26]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),21,23,25-dodecaene has a molecular weight of 734.78 g/mol, XLogP of 13.44, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(4-butyl-2-phenylphenyl)-18,27-diphenyl-6-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.021,26]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),21,23,25-dodecaene is sourced from PubChem (CID 174142798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).