7-tert-butyl-N-(4-tert-butylphenyl)-N-(9,9-dimethylfluoren-2-yl)-21,21,24,24-tetramethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaen-14-amine

C85H96BN3O — CID 167373983

About 7-tert-butyl-N-(4-tert-butylphenyl)-N-(9,9-dimethylfluoren-2-yl)-21,21,24,24-tetramethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaen-14-amine

7-tert-butyl-N-(4-tert-butylphenyl)-N-(9,9-dimethylfluoren-2-yl)-21,21,24,24-tetramethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaen-14-amine (PubChem CID 167373983) has the molecular formula C85H96BN3O and a molecular weight of 1186.53 g/mol. Its IUPAC name is 7-tert-butyl-N-(4-tert-butylphenyl)-N-(9,9-dimethylfluoren-2-yl)-21,21,24,24-tetramethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaen-14-amine.

Molecular Properties

• Compound Name: 7-tert-butyl-N-(4-tert-butylphenyl)-N-(9,9-dimethylfluoren-2-yl)-21,21,24,24-tetramethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaen-14-amine
• PubChem CID: 167373983
• Molecular Formula: C85H96BN3O
• Molecular Weight: 1186.53 g/mol
• Exact Mass: 1185.76
• IUPAC Name: 7-tert-butyl-N-(4-tert-butylphenyl)-N-(9,9-dimethylfluoren-2-yl)-21,21,24,24-tetramethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaen-14-amine
• SMILES: CC(C)(C)c1ccc(N(c2cc3c4c(c2)N(c2ccc5c(c2)C(C)(C)CCC5(C)C)c2c(oc5ccc(C(C)(C)C)cc25)B4c2cc4c(cc2N3c2ccc3c(c2)C(C)(C)CCC3(C)C)C(C)(C)CCC4(C)C)c2ccc3c(c2)C(C)(C)c2ccccc2-3)cc1
• InChI: InChI=1S/C85H96BN3O/c1-77(2,3)51-25-28-53(29-26-51)87(54-30-33-59-58-23-21-22-24-61(58)85(19,20)64(59)44-54)57-47-71-74-72(48-57)89(56-32-35-63-66(46-56)82(13,14)40-38-80(63,9)10)75-60-43-52(78(4,5)6)27-36-73(60)90-76(75)86(74)69-49-67-68(84(17,18)42-41-83(67,15)16)50-70(69)88(71)55-31-34-62-65(45-55)81(11,12)39-37-79(62,7)8/h21-36,43-50H,37-42H2,1-20H3
• InChIKey: YFPLKGYPJBSOJO-UHFFFAOYSA-N
• XLogP: 21.93
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1186.53
LogP ≤ 5	21.93
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 7-tert-butyl-N-(4-tert-butylphenyl)-N-(9,9-dimethylfluoren-2-yl)-21,21,24,24-tetramethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaen-14-amine?

The IUPAC name of 7-tert-butyl-N-(4-tert-butylphenyl)-N-(9,9-dimethylfluoren-2-yl)-21,21,24,24-tetramethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaen-14-amine (CID 167373983) is 7-tert-butyl-N-(4-tert-butylphenyl)-N-(9,9-dimethylfluoren-2-yl)-21,21,24,24-tetramethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaen-14-amine.

What is the SMILES notation for 7-tert-butyl-N-(4-tert-butylphenyl)-N-(9,9-dimethylfluoren-2-yl)-21,21,24,24-tetramethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaen-14-amine?

The canonical SMILES for 7-tert-butyl-N-(4-tert-butylphenyl)-N-(9,9-dimethylfluoren-2-yl)-21,21,24,24-tetramethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaen-14-amine is CC(C)(C)c1ccc(N(c2cc3c4c(c2)N(c2ccc5c(c2)C(C)(C)CCC5(C)C)c2c(oc5ccc(C(C)(C)C)cc25)B4c2cc4c(cc2N3c2ccc3c(c2)C(C)(C)CCC3(C)C)C(C)(C)CCC4(C)C)c2ccc3c(c2)C(C)(C)c2ccccc2-3)cc1.

What is the InChIKey of 7-tert-butyl-N-(4-tert-butylphenyl)-N-(9,9-dimethylfluoren-2-yl)-21,21,24,24-tetramethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaen-14-amine?

The InChIKey is YFPLKGYPJBSOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H96BN3O/c1-77(2,3)51-25-28-53(29-26-51)87(54-30-33-59-58-23-21-22-24-61(58)85(19,20)64(59)44-54)57-47-71-74-72(48-57)89(56-32-35-63-66(46-56)82(13,14)40-38-80(63,9)10)75-60-43-52(78(4,5)6)27-36-73(60)90-76(75)86(74)69-49-67-68(84(17,18)42-41-83(67,15)16)50-70(69)88(71)55-31-34-62-65(45-55)81(11,12)39-37-79(62,7)8/h21-36,43-50H,37-42H2,1-20H3.

What are the key properties of 7-tert-butyl-N-(4-tert-butylphenyl)-N-(9,9-dimethylfluoren-2-yl)-21,21,24,24-tetramethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaen-14-amine?

7-tert-butyl-N-(4-tert-butylphenyl)-N-(9,9-dimethylfluoren-2-yl)-21,21,24,24-tetramethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaen-14-amine has a molecular weight of 1186.53 g/mol, XLogP of 21.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-tert-butyl-N-(4-tert-butylphenyl)-N-(9,9-dimethylfluoren-2-yl)-21,21,24,24-tetramethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaen-14-amine is sourced from PubChem (CID 167373983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).