9,9,26-trimethyl-N,N-diphenyl-23-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-12-amine

About 9,9,26-trimethyl-N,N-diphenyl-23-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-12-amine

9,9,26-trimethyl-N,N-diphenyl-23-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-12-amine (PubChem CID 164770487) has the molecular formula C42H31BN2S and a molecular weight of 606.60 g/mol. Its IUPAC name is 9,9,26-trimethyl-N,N-diphenyl-23-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-12-amine.

Molecular Properties

Compound Name	9,9,26-trimethyl-N,N-diphenyl-23-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-12-amine
PubChem CID	164770487
Molecular Formula	C42H31BN2S
Molecular Weight	606.60 g/mol
Exact Mass	606.23
IUPAC Name	9,9,26-trimethyl-N,N-diphenyl-23-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-12-amine
SMILES	Cc1cc2c3c(c1)-n1c4c(c5c(N(c6ccccc6)c6ccccc6)ccc(c51)B3c1ccccc1S2)C(C)(C)c1ccccc1-4
InChI	InChI=1S/C42H31BN2S/c1-26-24-34-39-36(25-26)46-35-21-13-12-20-31(35)43(39)32-22-23-33(44(27-14-6-4-7-15-27)28-16-8-5-9-17-28)37-38-40(45(34)41(32)37)29-18-10-11-19-30(29)42(38,2)3/h4-25H,1-3H3
InChIKey	XQXZIIYWBBZHQO-UHFFFAOYSA-N
XLogP	9.01
TPSA	8.17 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	3
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.60
LogP ≤ 5	9.01
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 9,9,26-trimethyl-N,N-diphenyl-23-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-12-amine?

The IUPAC name of 9,9,26-trimethyl-N,N-diphenyl-23-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-12-amine (CID 164770487) is 9,9,26-trimethyl-N,N-diphenyl-23-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-12-amine.

What is the SMILES notation for 9,9,26-trimethyl-N,N-diphenyl-23-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-12-amine?

The canonical SMILES for 9,9,26-trimethyl-N,N-diphenyl-23-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-12-amine is Cc1cc2c3c(c1)-n1c4c(c5c(N(c6ccccc6)c6ccccc6)ccc(c51)B3c1ccccc1S2)C(C)(C)c1ccccc1-4.

What is the InChIKey of 9,9,26-trimethyl-N,N-diphenyl-23-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-12-amine?

The InChIKey is XQXZIIYWBBZHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H31BN2S/c1-26-24-34-39-36(25-26)46-35-21-13-12-20-31(35)43(39)32-22-23-33(44(27-14-6-4-7-15-27)28-16-8-5-9-17-28)37-38-40(45(34)41(32)37)29-18-10-11-19-30(29)42(38,2)3/h4-25H,1-3H3.

What are the key properties of 9,9,26-trimethyl-N,N-diphenyl-23-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-12-amine?

9,9,26-trimethyl-N,N-diphenyl-23-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-12-amine has a molecular weight of 606.60 g/mol, XLogP of 9.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9,26-trimethyl-N,N-diphenyl-23-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-12-amine is sourced from PubChem (CID 164770487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).