17-[3-(2-tert-butylphenyl)-5,5,8,8-tetramethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl]-5,5,8,8,14,21,21,24,24-nonamethyl-11-(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),12(28),13,15,18(27),25-heptaene

C71H93BN2O — CID 167383803

About 17-[3-(2-tert-butylphenyl)-5,5,8,8-tetramethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl]-5,5,8,8,14,21,21,24,24-nonamethyl-11-(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),12(28),13,15,18(27),25-heptaene

17-[3-(2-tert-butylphenyl)-5,5,8,8-tetramethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl]-5,5,8,8,14,21,21,24,24-nonamethyl-11-(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),12(28),13,15,18(27),25-heptaene (PubChem CID 167383803) has the molecular formula C71H93BN2O and a molecular weight of 1001.35 g/mol. Its IUPAC name is 17-[3-(2-tert-butylphenyl)-5,5,8,8-tetramethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl]-5,5,8,8,14,21,21,24,24-nonamethyl-11-(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),12(28),13,15,18(27),25-heptaene.

Molecular Properties

• Compound Name: 17-[3-(2-tert-butylphenyl)-5,5,8,8-tetramethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl]-5,5,8,8,14,21,21,24,24-nonamethyl-11-(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),12(28),13,15,18(27),25-heptaene
• PubChem CID: 167383803
• Molecular Formula: C71H93BN2O
• Molecular Weight: 1001.35 g/mol
• Exact Mass: 1000.74
• IUPAC Name: 17-[3-(2-tert-butylphenyl)-5,5,8,8-tetramethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl]-5,5,8,8,14,21,21,24,24-nonamethyl-11-(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),12(28),13,15,18(27),25-heptaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1c(oc4c1C(C)(C)CCC4(C)C)B3C1=C(CC3C(=C1)C(C)(C)CCC3(C)C)N2C1=CC2C(C=C1c1ccccc1C(C)(C)C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C71H93BN2O/c1-42-35-56-59-57(36-42)74(54-40-51-49(66(9,10)29-31-68(51,13)14)38-45(54)44-23-21-22-24-46(44)63(2,3)4)55-41-52-50(67(11,12)30-32-69(52,15)16)39-53(55)72(59)62-60(58-61(75-62)71(19,20)34-33-70(58,17)18)73(56)43-25-26-47-48(37-43)65(7,8)28-27-64(47,5)6/h21-26,35-40,49,51-52H,27-34,41H2,1-20H3
• InChIKey: RCTRNWCBRGQSJK-UHFFFAOYSA-N
• XLogP: 18.44
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1001.35
LogP ≤ 5	18.44
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 17-[3-(2-tert-butylphenyl)-5,5,8,8-tetramethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl]-5,5,8,8,14,21,21,24,24-nonamethyl-11-(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),12(28),13,15,18(27),25-heptaene?

The IUPAC name of 17-[3-(2-tert-butylphenyl)-5,5,8,8-tetramethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl]-5,5,8,8,14,21,21,24,24-nonamethyl-11-(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),12(28),13,15,18(27),25-heptaene (CID 167383803) is 17-[3-(2-tert-butylphenyl)-5,5,8,8-tetramethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl]-5,5,8,8,14,21,21,24,24-nonamethyl-11-(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),12(28),13,15,18(27),25-heptaene.

What is the SMILES notation for 17-[3-(2-tert-butylphenyl)-5,5,8,8-tetramethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl]-5,5,8,8,14,21,21,24,24-nonamethyl-11-(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),12(28),13,15,18(27),25-heptaene?

The canonical SMILES for 17-[3-(2-tert-butylphenyl)-5,5,8,8-tetramethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl]-5,5,8,8,14,21,21,24,24-nonamethyl-11-(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),12(28),13,15,18(27),25-heptaene is Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1c(oc4c1C(C)(C)CCC4(C)C)B3C1=C(CC3C(=C1)C(C)(C)CCC3(C)C)N2C1=CC2C(C=C1c1ccccc1C(C)(C)C)C(C)(C)CCC2(C)C.

What is the InChIKey of 17-[3-(2-tert-butylphenyl)-5,5,8,8-tetramethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl]-5,5,8,8,14,21,21,24,24-nonamethyl-11-(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),12(28),13,15,18(27),25-heptaene?

The InChIKey is RCTRNWCBRGQSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H93BN2O/c1-42-35-56-59-57(36-42)74(54-40-51-49(66(9,10)29-31-68(51,13)14)38-45(54)44-23-21-22-24-46(44)63(2,3)4)55-41-52-50(67(11,12)30-32-69(52,15)16)39-53(55)72(59)62-60(58-61(75-62)71(19,20)34-33-70(58,17)18)73(56)43-25-26-47-48(37-43)65(7,8)28-27-64(47,5)6/h21-26,35-40,49,51-52H,27-34,41H2,1-20H3.

What are the key properties of 17-[3-(2-tert-butylphenyl)-5,5,8,8-tetramethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl]-5,5,8,8,14,21,21,24,24-nonamethyl-11-(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),12(28),13,15,18(27),25-heptaene?

17-[3-(2-tert-butylphenyl)-5,5,8,8-tetramethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl]-5,5,8,8,14,21,21,24,24-nonamethyl-11-(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),12(28),13,15,18(27),25-heptaene has a molecular weight of 1001.35 g/mol, XLogP of 18.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[3-(2-tert-butylphenyl)-5,5,8,8-tetramethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl]-5,5,8,8,14,21,21,24,24-nonamethyl-11-(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),12(28),13,15,18(27),25-heptaene is sourced from PubChem (CID 167383803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).