18,25-ditert-butyl-15,21-bis(3,5-ditert-butylphenyl)-7,7,10,10-tetramethyl-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(27),23,25-decaene

About 18,25-ditert-butyl-15,21-bis(3,5-ditert-butylphenyl)-7,7,10,10-tetramethyl-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(27),23,25-decaene

18,25-ditert-butyl-15,21-bis(3,5-ditert-butylphenyl)-7,7,10,10-tetramethyl-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(27),23,25-decaene (PubChem CID 164930891) has the molecular formula C64H83BN2S and a molecular weight of 923.26 g/mol. Its IUPAC name is 18,25-ditert-butyl-15,21-bis(3,5-ditert-butylphenyl)-7,7,10,10-tetramethyl-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(27),23,25-decaene.

Molecular Properties

Compound Name	18,25-ditert-butyl-15,21-bis(3,5-ditert-butylphenyl)-7,7,10,10-tetramethyl-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(27),23,25-decaene
PubChem CID	164930891
Molecular Formula	C64H83BN2S
Molecular Weight	923.26 g/mol
Exact Mass	922.64
IUPAC Name	18,25-ditert-butyl-15,21-bis(3,5-ditert-butylphenyl)-7,7,10,10-tetramethyl-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(27),23,25-decaene
SMILES	CC(C)(C)c1cc(N2c3ccc(C(C)(C)C)cc3B3c4sc5cc6c(cc5c4N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(C(C)(C)C)cc2c43)C(C)(C)CCC6(C)C)cc(C(C)(C)C)c1
InChI	InChI=1S/C64H83BN2S/c1-57(2,3)38-23-24-50-49(33-38)65-54-51(66(50)44-29-39(58(4,5)6)27-40(30-44)59(7,8)9)34-43(62(16,17)18)35-52(54)67(45-31-41(60(10,11)12)28-42(32-45)61(13,14)15)55-46-36-47-48(37-53(46)68-56(55)65)64(21,22)26-25-63(47,19)20/h23-24,27-37H,25-26H2,1-22H3
InChIKey	PJRWDEVCFSIXGQ-UHFFFAOYSA-N
XLogP	17.12
TPSA	6.48 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	2
Heavy Atoms	68
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.26
LogP ≤ 5	17.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 18,25-ditert-butyl-15,21-bis(3,5-ditert-butylphenyl)-7,7,10,10-tetramethyl-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(27),23,25-decaene?

The IUPAC name of 18,25-ditert-butyl-15,21-bis(3,5-ditert-butylphenyl)-7,7,10,10-tetramethyl-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(27),23,25-decaene (CID 164930891) is 18,25-ditert-butyl-15,21-bis(3,5-ditert-butylphenyl)-7,7,10,10-tetramethyl-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(27),23,25-decaene.

What is the SMILES notation for 18,25-ditert-butyl-15,21-bis(3,5-ditert-butylphenyl)-7,7,10,10-tetramethyl-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(27),23,25-decaene?

The canonical SMILES for 18,25-ditert-butyl-15,21-bis(3,5-ditert-butylphenyl)-7,7,10,10-tetramethyl-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(27),23,25-decaene is CC(C)(C)c1cc(N2c3ccc(C(C)(C)C)cc3B3c4sc5cc6c(cc5c4N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(C(C)(C)C)cc2c43)C(C)(C)CCC6(C)C)cc(C(C)(C)C)c1.

What is the InChIKey of 18,25-ditert-butyl-15,21-bis(3,5-ditert-butylphenyl)-7,7,10,10-tetramethyl-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(27),23,25-decaene?

The InChIKey is PJRWDEVCFSIXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H83BN2S/c1-57(2,3)38-23-24-50-49(33-38)65-54-51(66(50)44-29-39(58(4,5)6)27-40(30-44)59(7,8)9)34-43(62(16,17)18)35-52(54)67(45-31-41(60(10,11)12)28-42(32-45)61(13,14)15)55-46-36-47-48(37-53(46)68-56(55)65)64(21,22)26-25-63(47,19)20/h23-24,27-37H,25-26H2,1-22H3.

What are the key properties of 18,25-ditert-butyl-15,21-bis(3,5-ditert-butylphenyl)-7,7,10,10-tetramethyl-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(27),23,25-decaene?

18,25-ditert-butyl-15,21-bis(3,5-ditert-butylphenyl)-7,7,10,10-tetramethyl-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(27),23,25-decaene has a molecular weight of 923.26 g/mol, XLogP of 17.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18,25-ditert-butyl-15,21-bis(3,5-ditert-butylphenyl)-7,7,10,10-tetramethyl-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(27),23,25-decaene is sourced from PubChem (CID 164930891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).