7,7,10,10,18-pentamethyl-21-phenyl-15-(4-phenylnaphthalen-1-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22,24,26-decaene

C51H43BN2S — CID 167372843

About 7,7,10,10,18-pentamethyl-21-phenyl-15-(4-phenylnaphthalen-1-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22,24,26-decaene

7,7,10,10,18-pentamethyl-21-phenyl-15-(4-phenylnaphthalen-1-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22,24,26-decaene (PubChem CID 167372843) has the molecular formula C51H43BN2S and a molecular weight of 726.80 g/mol. Its IUPAC name is 7,7,10,10,18-pentamethyl-21-phenyl-15-(4-phenylnaphthalen-1-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22,24,26-decaene.

Molecular Properties

• Compound Name: 7,7,10,10,18-pentamethyl-21-phenyl-15-(4-phenylnaphthalen-1-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22,24,26-decaene
• PubChem CID: 167372843
• Molecular Formula: C51H43BN2S
• Molecular Weight: 726.80 g/mol
• Exact Mass: 726.32
• IUPAC Name: 7,7,10,10,18-pentamethyl-21-phenyl-15-(4-phenylnaphthalen-1-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22,24,26-decaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(-c4ccccc4)c4ccccc14)c1c(sc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1ccccc1N2c1ccccc1
• InChI: InChI=1S/C51H43BN2S/c1-32-28-44-47-45(29-32)54(42-25-24-35(33-16-8-6-9-17-33)36-20-12-13-21-37(36)42)48-38-30-39-40(51(4,5)27-26-50(39,2)3)31-46(38)55-49(48)52(47)41-22-14-15-23-43(41)53(44)34-18-10-7-11-19-34/h6-25,28-31H,26-27H2,1-5H3
• InChIKey: CJDRHOSFXIMLMQ-UHFFFAOYSA-N
• XLogP: 12.46
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.80
LogP ≤ 5	12.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7,7,10,10,18-pentamethyl-21-phenyl-15-(4-phenylnaphthalen-1-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22,24,26-decaene?

The IUPAC name of 7,7,10,10,18-pentamethyl-21-phenyl-15-(4-phenylnaphthalen-1-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22,24,26-decaene (CID 167372843) is 7,7,10,10,18-pentamethyl-21-phenyl-15-(4-phenylnaphthalen-1-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22,24,26-decaene.

What is the SMILES notation for 7,7,10,10,18-pentamethyl-21-phenyl-15-(4-phenylnaphthalen-1-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22,24,26-decaene?

The canonical SMILES for 7,7,10,10,18-pentamethyl-21-phenyl-15-(4-phenylnaphthalen-1-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22,24,26-decaene is Cc1cc2c3c(c1)N(c1ccc(-c4ccccc4)c4ccccc14)c1c(sc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1ccccc1N2c1ccccc1.

What is the InChIKey of 7,7,10,10,18-pentamethyl-21-phenyl-15-(4-phenylnaphthalen-1-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22,24,26-decaene?

The InChIKey is CJDRHOSFXIMLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H43BN2S/c1-32-28-44-47-45(29-32)54(42-25-24-35(33-16-8-6-9-17-33)36-20-12-13-21-37(36)42)48-38-30-39-40(51(4,5)27-26-50(39,2)3)31-46(38)55-49(48)52(47)41-22-14-15-23-43(41)53(44)34-18-10-7-11-19-34/h6-25,28-31H,26-27H2,1-5H3.

What are the key properties of 7,7,10,10,18-pentamethyl-21-phenyl-15-(4-phenylnaphthalen-1-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22,24,26-decaene?

7,7,10,10,18-pentamethyl-21-phenyl-15-(4-phenylnaphthalen-1-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22,24,26-decaene has a molecular weight of 726.80 g/mol, XLogP of 12.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7,7,10,10,18-pentamethyl-21-phenyl-15-(4-phenylnaphthalen-1-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22,24,26-decaene is sourced from PubChem (CID 167372843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).