11,18-ditert-butyl-14-[9,9-dimethyl-1-(4-methyl-N-(4-methylphenyl)anilino)fluoren-3-yl]-N-(4-methylphenyl)-N-naphthalen-2-yl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine

C72H66BN3O — CID 174265689

About 11,18-ditert-butyl-14-[9,9-dimethyl-1-(4-methyl-N-(4-methylphenyl)anilino)fluoren-3-yl]-N-(4-methylphenyl)-N-naphthalen-2-yl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine

11,18-ditert-butyl-14-[9,9-dimethyl-1-(4-methyl-N-(4-methylphenyl)anilino)fluoren-3-yl]-N-(4-methylphenyl)-N-naphthalen-2-yl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine (PubChem CID 174265689) has the molecular formula C72H66BN3O and a molecular weight of 1000.15 g/mol. Its IUPAC name is 11,18-ditert-butyl-14-[9,9-dimethyl-1-(4-methyl-N-(4-methylphenyl)anilino)fluoren-3-yl]-N-(4-methylphenyl)-N-naphthalen-2-yl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine.

Molecular Properties

• Compound Name: 11,18-ditert-butyl-14-[9,9-dimethyl-1-(4-methyl-N-(4-methylphenyl)anilino)fluoren-3-yl]-N-(4-methylphenyl)-N-naphthalen-2-yl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine
• PubChem CID: 174265689
• Molecular Formula: C72H66BN3O
• Molecular Weight: 1000.15 g/mol
• Exact Mass: 999.53
• IUPAC Name: 11,18-ditert-butyl-14-[9,9-dimethyl-1-(4-methyl-N-(4-methylphenyl)anilino)fluoren-3-yl]-N-(4-methylphenyl)-N-naphthalen-2-yl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine
• SMILES: Cc1ccc(N(c2ccc3c(c2)Oc2cc(C(C)(C)C)cc4c2B3c2cc(C(C)(C)C)ccc2N4c2cc3c(c(N(c4ccc(C)cc4)c4ccc(C)cc4)c2)C(C)(C)c2ccccc2-3)c2ccc3ccccc3c2)cc1
• InChI: InChI=1S/C72H66BN3O/c1-45-20-28-52(29-21-45)74(55-34-26-48-16-12-13-17-49(48)38-55)56-35-36-61-66(44-56)77-67-41-51(71(7,8)9)40-65-69(67)73(61)62-39-50(70(4,5)6)27-37-63(62)76(65)57-42-59-58-18-14-15-19-60(58)72(10,11)68(59)64(43-57)75(53-30-22-46(2)23-31-53)54-32-24-47(3)25-33-54/h12-44H,1-11H3
• InChIKey: YQGKYSUAFQMTCX-UHFFFAOYSA-N
• XLogP: 18.01
• TPSA: 18.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1000.15
LogP ≤ 5	18.01
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 11,18-ditert-butyl-14-[9,9-dimethyl-1-(4-methyl-N-(4-methylphenyl)anilino)fluoren-3-yl]-N-(4-methylphenyl)-N-naphthalen-2-yl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

The IUPAC name of 11,18-ditert-butyl-14-[9,9-dimethyl-1-(4-methyl-N-(4-methylphenyl)anilino)fluoren-3-yl]-N-(4-methylphenyl)-N-naphthalen-2-yl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine (CID 174265689) is 11,18-ditert-butyl-14-[9,9-dimethyl-1-(4-methyl-N-(4-methylphenyl)anilino)fluoren-3-yl]-N-(4-methylphenyl)-N-naphthalen-2-yl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine.

What is the SMILES notation for 11,18-ditert-butyl-14-[9,9-dimethyl-1-(4-methyl-N-(4-methylphenyl)anilino)fluoren-3-yl]-N-(4-methylphenyl)-N-naphthalen-2-yl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

The canonical SMILES for 11,18-ditert-butyl-14-[9,9-dimethyl-1-(4-methyl-N-(4-methylphenyl)anilino)fluoren-3-yl]-N-(4-methylphenyl)-N-naphthalen-2-yl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine is Cc1ccc(N(c2ccc3c(c2)Oc2cc(C(C)(C)C)cc4c2B3c2cc(C(C)(C)C)ccc2N4c2cc3c(c(N(c4ccc(C)cc4)c4ccc(C)cc4)c2)C(C)(C)c2ccccc2-3)c2ccc3ccccc3c2)cc1.

What is the InChIKey of 11,18-ditert-butyl-14-[9,9-dimethyl-1-(4-methyl-N-(4-methylphenyl)anilino)fluoren-3-yl]-N-(4-methylphenyl)-N-naphthalen-2-yl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

The InChIKey is YQGKYSUAFQMTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H66BN3O/c1-45-20-28-52(29-21-45)74(55-34-26-48-16-12-13-17-49(48)38-55)56-35-36-61-66(44-56)77-67-41-51(71(7,8)9)40-65-69(67)73(61)62-39-50(70(4,5)6)27-37-63(62)76(65)57-42-59-58-18-14-15-19-60(58)72(10,11)68(59)64(43-57)75(53-30-22-46(2)23-31-53)54-32-24-47(3)25-33-54/h12-44H,1-11H3.

What are the key properties of 11,18-ditert-butyl-14-[9,9-dimethyl-1-(4-methyl-N-(4-methylphenyl)anilino)fluoren-3-yl]-N-(4-methylphenyl)-N-naphthalen-2-yl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

11,18-ditert-butyl-14-[9,9-dimethyl-1-(4-methyl-N-(4-methylphenyl)anilino)fluoren-3-yl]-N-(4-methylphenyl)-N-naphthalen-2-yl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine has a molecular weight of 1000.15 g/mol, XLogP of 18.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11,18-ditert-butyl-14-[9,9-dimethyl-1-(4-methyl-N-(4-methylphenyl)anilino)fluoren-3-yl]-N-(4-methylphenyl)-N-naphthalen-2-yl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine is sourced from PubChem (CID 174265689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).