6,12-ditert-butyl-9,9,17,20,20-pentamethyl-29-oxa-2-aza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.023,28.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22(30),23,25,27,31-pentadecaene

About 6,12-ditert-butyl-9,9,17,20,20-pentamethyl-29-oxa-2-aza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.023,28.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22(30),23,25,27,31-pentadecaene

6,12-ditert-butyl-9,9,17,20,20-pentamethyl-29-oxa-2-aza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.023,28.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22(30),23,25,27,31-pentadecaene (PubChem CID 169305859) has the molecular formula C45H46BNO and a molecular weight of 627.68 g/mol. Its IUPAC name is 6,12-ditert-butyl-9,9,17,20,20-pentamethyl-29-oxa-2-aza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.023,28.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22(30),23,25,27,31-pentadecaene.

Molecular Properties

Compound Name	6,12-ditert-butyl-9,9,17,20,20-pentamethyl-29-oxa-2-aza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.023,28.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22(30),23,25,27,31-pentadecaene
PubChem CID	169305859
Molecular Formula	C45H46BNO
Molecular Weight	627.68 g/mol
Exact Mass	627.37
IUPAC Name	6,12-ditert-butyl-9,9,17,20,20-pentamethyl-29-oxa-2-aza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.023,28.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22(30),23,25,27,31-pentadecaene
SMILES	Cc1cc2c3c(c1)C(C)(C)c1c(ccc4oc5ccccc5c14)B3N1c3ccc(C(C)(C)C)cc3C(C)(C)c3cc(C(C)(C)C)cc-2c31
InChI	InChI=1S/C45H46BNO/c1-25-20-29-30-22-27(43(5,6)7)24-33-41(30)47(35-18-16-26(42(2,3)4)23-31(35)44(33,8)9)46-34-17-19-37-38(28-14-12-13-15-36(28)48-37)39(34)45(10,11)32(21-25)40(29)46/h12-24H,1-11H3
InChIKey	DYGLZRJTFCPGIM-UHFFFAOYSA-N
XLogP	10.69
TPSA	16.38 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.68
LogP ≤ 5	10.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6,12-ditert-butyl-9,9,17,20,20-pentamethyl-29-oxa-2-aza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.023,28.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22(30),23,25,27,31-pentadecaene?

The IUPAC name of 6,12-ditert-butyl-9,9,17,20,20-pentamethyl-29-oxa-2-aza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.023,28.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22(30),23,25,27,31-pentadecaene (CID 169305859) is 6,12-ditert-butyl-9,9,17,20,20-pentamethyl-29-oxa-2-aza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.023,28.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22(30),23,25,27,31-pentadecaene.

What is the SMILES notation for 6,12-ditert-butyl-9,9,17,20,20-pentamethyl-29-oxa-2-aza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.023,28.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22(30),23,25,27,31-pentadecaene?

The canonical SMILES for 6,12-ditert-butyl-9,9,17,20,20-pentamethyl-29-oxa-2-aza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.023,28.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22(30),23,25,27,31-pentadecaene is Cc1cc2c3c(c1)C(C)(C)c1c(ccc4oc5ccccc5c14)B3N1c3ccc(C(C)(C)C)cc3C(C)(C)c3cc(C(C)(C)C)cc-2c31.

What is the InChIKey of 6,12-ditert-butyl-9,9,17,20,20-pentamethyl-29-oxa-2-aza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.023,28.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22(30),23,25,27,31-pentadecaene?

The InChIKey is DYGLZRJTFCPGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46BNO/c1-25-20-29-30-22-27(43(5,6)7)24-33-41(30)47(35-18-16-26(42(2,3)4)23-31(35)44(33,8)9)46-34-17-19-37-38(28-14-12-13-15-36(28)48-37)39(34)45(10,11)32(21-25)40(29)46/h12-24H,1-11H3.

What are the key properties of 6,12-ditert-butyl-9,9,17,20,20-pentamethyl-29-oxa-2-aza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.023,28.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22(30),23,25,27,31-pentadecaene?

6,12-ditert-butyl-9,9,17,20,20-pentamethyl-29-oxa-2-aza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.023,28.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22(30),23,25,27,31-pentadecaene has a molecular weight of 627.68 g/mol, XLogP of 10.69, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6,12-ditert-butyl-9,9,17,20,20-pentamethyl-29-oxa-2-aza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.023,28.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22(30),23,25,27,31-pentadecaene is sourced from PubChem (CID 169305859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).