18,24-di(carbazol-9-yl)-21-(2,6-diphenylphenyl)-6-oxa-15-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene

About 18,24-di(carbazol-9-yl)-21-(2,6-diphenylphenyl)-6-oxa-15-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene

18,24-di(carbazol-9-yl)-21-(2,6-diphenylphenyl)-6-oxa-15-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene (PubChem CID 176599979) has the molecular formula C66H40BN3OS and a molecular weight of 933.95 g/mol. Its IUPAC name is 18,24-di(carbazol-9-yl)-21-(2,6-diphenylphenyl)-6-oxa-15-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene.

Molecular Properties

Compound Name	18,24-di(carbazol-9-yl)-21-(2,6-diphenylphenyl)-6-oxa-15-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene
PubChem CID	176599979
Molecular Formula	C66H40BN3OS
Molecular Weight	933.95 g/mol
Exact Mass	933.30
IUPAC Name	18,24-di(carbazol-9-yl)-21-(2,6-diphenylphenyl)-6-oxa-15-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene
SMILES	c1ccc(-c2cccc(-c3ccccc3)c2N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4ccc5oc6ccccc6c5c4Sc4cc(-n5c6ccccc6c6ccccc65)cc2c43)cc1
InChI	InChI=1S/C66H40BN3OS/c1-3-18-41(19-4-1)45-27-17-28-46(42-20-5-2-6-21-42)65(45)70-58-38-43(68-54-29-12-7-22-47(54)48-23-8-13-30-55(48)68)34-35-52(58)67-53-36-37-61-63(51-26-11-16-33-60(51)71-61)66(53)72-62-40-44(39-59(70)64(62)67)69-56-31-14-9-24-49(56)50-25-10-15-32-57(50)69/h1-40H
InChIKey	KVAYLYNDGOVVQE-UHFFFAOYSA-N
XLogP	15.88
TPSA	26.24 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	72
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	933.95
LogP ≤ 5	15.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 18,24-di(carbazol-9-yl)-21-(2,6-diphenylphenyl)-6-oxa-15-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene?

The IUPAC name of 18,24-di(carbazol-9-yl)-21-(2,6-diphenylphenyl)-6-oxa-15-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene (CID 176599979) is 18,24-di(carbazol-9-yl)-21-(2,6-diphenylphenyl)-6-oxa-15-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene.

What is the SMILES notation for 18,24-di(carbazol-9-yl)-21-(2,6-diphenylphenyl)-6-oxa-15-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene?

The canonical SMILES for 18,24-di(carbazol-9-yl)-21-(2,6-diphenylphenyl)-6-oxa-15-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene is c1ccc(-c2cccc(-c3ccccc3)c2N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4ccc5oc6ccccc6c5c4Sc4cc(-n5c6ccccc6c6ccccc65)cc2c43)cc1.

What is the InChIKey of 18,24-di(carbazol-9-yl)-21-(2,6-diphenylphenyl)-6-oxa-15-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene?

The InChIKey is KVAYLYNDGOVVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H40BN3OS/c1-3-18-41(19-4-1)45-27-17-28-46(42-20-5-2-6-21-42)65(45)70-58-38-43(68-54-29-12-7-22-47(54)48-23-8-13-30-55(48)68)34-35-52(58)67-53-36-37-61-63(51-26-11-16-33-60(51)71-61)66(53)72-62-40-44(39-59(70)64(62)67)69-56-31-14-9-24-49(56)50-25-10-15-32-57(50)69/h1-40H.

What are the key properties of 18,24-di(carbazol-9-yl)-21-(2,6-diphenylphenyl)-6-oxa-15-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene?

18,24-di(carbazol-9-yl)-21-(2,6-diphenylphenyl)-6-oxa-15-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene has a molecular weight of 933.95 g/mol, XLogP of 15.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 18,24-di(carbazol-9-yl)-21-(2,6-diphenylphenyl)-6-oxa-15-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene is sourced from PubChem (CID 176599979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).