10-[21-(2,6-diphenylphenyl)-18-phenoxazin-10-yl-6-phenyl-15-thia-6,21-diaza-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-dodecaen-24-yl]phenoxazine

C72H45BN4O2S — CID 176599872

About 10-[21-(2,6-diphenylphenyl)-18-phenoxazin-10-yl-6-phenyl-15-thia-6,21-diaza-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-dodecaen-24-yl]phenoxazine

10-[21-(2,6-diphenylphenyl)-18-phenoxazin-10-yl-6-phenyl-15-thia-6,21-diaza-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-dodecaen-24-yl]phenoxazine (PubChem CID 176599872) has the molecular formula C72H45BN4O2S and a molecular weight of 1041.06 g/mol. Its IUPAC name is 10-[21-(2,6-diphenylphenyl)-18-phenoxazin-10-yl-6-phenyl-15-thia-6,21-diaza-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-dodecaen-24-yl]phenoxazine.

Molecular Properties

• Compound Name: 10-[21-(2,6-diphenylphenyl)-18-phenoxazin-10-yl-6-phenyl-15-thia-6,21-diaza-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-dodecaen-24-yl]phenoxazine
• PubChem CID: 176599872
• Molecular Formula: C72H45BN4O2S
• Molecular Weight: 1041.06 g/mol
• Exact Mass: 1040.34
• IUPAC Name: 10-[21-(2,6-diphenylphenyl)-18-phenoxazin-10-yl-6-phenyl-15-thia-6,21-diaza-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-dodecaen-24-yl]phenoxazine
• SMILES: c1ccc(-c2cccc(-c3ccccc3)c2N2c3cc(N4c5ccccc5Oc5ccccc54)ccc3B3c4ccc5c(c4Sc4cc(N6c7ccccc7Oc7ccccc76)cc2c43)c2ccccc2n5-c2ccccc2)cc1
• InChI: InChI=1S/C72H45BN4O2S/c1-4-21-46(22-5-1)51-28-20-29-52(47-23-6-2-7-24-47)71(51)77-62-43-49(75-57-31-12-16-35-64(57)78-65-36-17-13-32-58(65)75)39-40-54(62)73-55-41-42-61-69(53-27-10-11-30-56(53)74(61)48-25-8-3-9-26-48)72(55)80-68-45-50(44-63(77)70(68)73)76-59-33-14-18-37-66(59)79-67-38-19-15-34-60(67)76/h1-45H
• InChIKey: LIAOBHRVZNXTAF-UHFFFAOYSA-N
• XLogP: 18.03
• TPSA: 33.11 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1041.06
LogP ≤ 5	18.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[21-(2,6-diphenylphenyl)-18-phenoxazin-10-yl-6-phenyl-15-thia-6,21-diaza-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-dodecaen-24-yl]phenoxazine?

The IUPAC name of 10-[21-(2,6-diphenylphenyl)-18-phenoxazin-10-yl-6-phenyl-15-thia-6,21-diaza-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-dodecaen-24-yl]phenoxazine (CID 176599872) is 10-[21-(2,6-diphenylphenyl)-18-phenoxazin-10-yl-6-phenyl-15-thia-6,21-diaza-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-dodecaen-24-yl]phenoxazine.

What is the SMILES notation for 10-[21-(2,6-diphenylphenyl)-18-phenoxazin-10-yl-6-phenyl-15-thia-6,21-diaza-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-dodecaen-24-yl]phenoxazine?

The canonical SMILES for 10-[21-(2,6-diphenylphenyl)-18-phenoxazin-10-yl-6-phenyl-15-thia-6,21-diaza-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-dodecaen-24-yl]phenoxazine is c1ccc(-c2cccc(-c3ccccc3)c2N2c3cc(N4c5ccccc5Oc5ccccc54)ccc3B3c4ccc5c(c4Sc4cc(N6c7ccccc7Oc7ccccc76)cc2c43)c2ccccc2n5-c2ccccc2)cc1.

What is the InChIKey of 10-[21-(2,6-diphenylphenyl)-18-phenoxazin-10-yl-6-phenyl-15-thia-6,21-diaza-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-dodecaen-24-yl]phenoxazine?

The InChIKey is LIAOBHRVZNXTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H45BN4O2S/c1-4-21-46(22-5-1)51-28-20-29-52(47-23-6-2-7-24-47)71(51)77-62-43-49(75-57-31-12-16-35-64(57)78-65-36-17-13-32-58(65)75)39-40-54(62)73-55-41-42-61-69(53-27-10-11-30-56(53)74(61)48-25-8-3-9-26-48)72(55)80-68-45-50(44-63(77)70(68)73)76-59-33-14-18-37-66(59)79-67-38-19-15-34-60(67)76/h1-45H.

What are the key properties of 10-[21-(2,6-diphenylphenyl)-18-phenoxazin-10-yl-6-phenyl-15-thia-6,21-diaza-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-dodecaen-24-yl]phenoxazine?

10-[21-(2,6-diphenylphenyl)-18-phenoxazin-10-yl-6-phenyl-15-thia-6,21-diaza-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-dodecaen-24-yl]phenoxazine has a molecular weight of 1041.06 g/mol, XLogP of 18.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[21-(2,6-diphenylphenyl)-18-phenoxazin-10-yl-6-phenyl-15-thia-6,21-diaza-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-dodecaen-24-yl]phenoxazine is sourced from PubChem (CID 176599872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).