38,38-dimethyl-26-oxa-4-thia-2-aza-1-boratridecacyclo[26.16.1.12,12.129,40.03,11.05,10.017,45.019,27.020,25.031,39.032,37.016,47.044,46]heptatetraconta-3(11),5,7,9,12(47),13,15,17(45),18,20,22,24,27,32,34,36,40,42,44(46)-nonadecaene

C45H30BNOS — CID 174014973

About 38,38-dimethyl-26-oxa-4-thia-2-aza-1-boratridecacyclo[26.16.1.12,12.129,40.03,11.05,10.017,45.019,27.020,25.031,39.032,37.016,47.044,46]heptatetraconta-3(11),5,7,9,12(47),13,15,17(45),18,20,22,24,27,32,34,36,40,42,44(46)-nonadecaene

38,38-dimethyl-26-oxa-4-thia-2-aza-1-boratridecacyclo[26.16.1.12,12.129,40.03,11.05,10.017,45.019,27.020,25.031,39.032,37.016,47.044,46]heptatetraconta-3(11),5,7,9,12(47),13,15,17(45),18,20,22,24,27,32,34,36,40,42,44(46)-nonadecaene (PubChem CID 174014973) has the molecular formula C45H30BNOS and a molecular weight of 643.62 g/mol. Its IUPAC name is 38,38-dimethyl-26-oxa-4-thia-2-aza-1-boratridecacyclo[26.16.1.12,12.129,40.03,11.05,10.017,45.019,27.020,25.031,39.032,37.016,47.044,46]heptatetraconta-3(11),5,7,9,12(47),13,15,17(45),18,20,22,24,27,32,34,36,40,42,44(46)-nonadecaene.

Molecular Properties

• Compound Name: 38,38-dimethyl-26-oxa-4-thia-2-aza-1-boratridecacyclo[26.16.1.12,12.129,40.03,11.05,10.017,45.019,27.020,25.031,39.032,37.016,47.044,46]heptatetraconta-3(11),5,7,9,12(47),13,15,17(45),18,20,22,24,27,32,34,36,40,42,44(46)-nonadecaene
• PubChem CID: 174014973
• Molecular Formula: C45H30BNOS
• Molecular Weight: 643.62 g/mol
• Exact Mass: 643.21
• IUPAC Name: 38,38-dimethyl-26-oxa-4-thia-2-aza-1-boratridecacyclo[26.16.1.12,12.129,40.03,11.05,10.017,45.019,27.020,25.031,39.032,37.016,47.044,46]heptatetraconta-3(11),5,7,9,12(47),13,15,17(45),18,20,22,24,27,32,34,36,40,42,44(46)-nonadecaene
• SMILES: CC1(C)c2ccccc2C2CC3c4c(cccc4C21)B1c2c(cc4c(oc5ccccc54)c23)-c2cccc3c4c5ccccc5sc4n1c23
• InChI: InChI=1S/C45H30BNOS/c1-45(2)33-17-6-3-11-23(33)29-21-32-37-27(40(29)45)15-10-18-34(37)46-41-30(22-31-24-12-4-7-19-35(24)48-43(31)39(32)41)25-14-9-16-28-38-26-13-5-8-20-36(26)49-44(38)47(46)42(25)28/h3-20,22,29,32,40H,21H2,1-2H3
• InChIKey: PKRSJALAPWWJCL-UHFFFAOYSA-N
• XLogP: 10.55
• TPSA: 18.07 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.62
LogP ≤ 5	10.55
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 38,38-dimethyl-26-oxa-4-thia-2-aza-1-boratridecacyclo[26.16.1.12,12.129,40.03,11.05,10.017,45.019,27.020,25.031,39.032,37.016,47.044,46]heptatetraconta-3(11),5,7,9,12(47),13,15,17(45),18,20,22,24,27,32,34,36,40,42,44(46)-nonadecaene?

The IUPAC name of 38,38-dimethyl-26-oxa-4-thia-2-aza-1-boratridecacyclo[26.16.1.12,12.129,40.03,11.05,10.017,45.019,27.020,25.031,39.032,37.016,47.044,46]heptatetraconta-3(11),5,7,9,12(47),13,15,17(45),18,20,22,24,27,32,34,36,40,42,44(46)-nonadecaene (CID 174014973) is 38,38-dimethyl-26-oxa-4-thia-2-aza-1-boratridecacyclo[26.16.1.12,12.129,40.03,11.05,10.017,45.019,27.020,25.031,39.032,37.016,47.044,46]heptatetraconta-3(11),5,7,9,12(47),13,15,17(45),18,20,22,24,27,32,34,36,40,42,44(46)-nonadecaene.

What is the SMILES notation for 38,38-dimethyl-26-oxa-4-thia-2-aza-1-boratridecacyclo[26.16.1.12,12.129,40.03,11.05,10.017,45.019,27.020,25.031,39.032,37.016,47.044,46]heptatetraconta-3(11),5,7,9,12(47),13,15,17(45),18,20,22,24,27,32,34,36,40,42,44(46)-nonadecaene?

The canonical SMILES for 38,38-dimethyl-26-oxa-4-thia-2-aza-1-boratridecacyclo[26.16.1.12,12.129,40.03,11.05,10.017,45.019,27.020,25.031,39.032,37.016,47.044,46]heptatetraconta-3(11),5,7,9,12(47),13,15,17(45),18,20,22,24,27,32,34,36,40,42,44(46)-nonadecaene is CC1(C)c2ccccc2C2CC3c4c(cccc4C21)B1c2c(cc4c(oc5ccccc54)c23)-c2cccc3c4c5ccccc5sc4n1c23.

What is the InChIKey of 38,38-dimethyl-26-oxa-4-thia-2-aza-1-boratridecacyclo[26.16.1.12,12.129,40.03,11.05,10.017,45.019,27.020,25.031,39.032,37.016,47.044,46]heptatetraconta-3(11),5,7,9,12(47),13,15,17(45),18,20,22,24,27,32,34,36,40,42,44(46)-nonadecaene?

The InChIKey is PKRSJALAPWWJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30BNOS/c1-45(2)33-17-6-3-11-23(33)29-21-32-37-27(40(29)45)15-10-18-34(37)46-41-30(22-31-24-12-4-7-19-35(24)48-43(31)39(32)41)25-14-9-16-28-38-26-13-5-8-20-36(26)49-44(38)47(46)42(25)28/h3-20,22,29,32,40H,21H2,1-2H3.

What are the key properties of 38,38-dimethyl-26-oxa-4-thia-2-aza-1-boratridecacyclo[26.16.1.12,12.129,40.03,11.05,10.017,45.019,27.020,25.031,39.032,37.016,47.044,46]heptatetraconta-3(11),5,7,9,12(47),13,15,17(45),18,20,22,24,27,32,34,36,40,42,44(46)-nonadecaene?

38,38-dimethyl-26-oxa-4-thia-2-aza-1-boratridecacyclo[26.16.1.12,12.129,40.03,11.05,10.017,45.019,27.020,25.031,39.032,37.016,47.044,46]heptatetraconta-3(11),5,7,9,12(47),13,15,17(45),18,20,22,24,27,32,34,36,40,42,44(46)-nonadecaene has a molecular weight of 643.62 g/mol, XLogP of 10.55, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 38,38-dimethyl-26-oxa-4-thia-2-aza-1-boratridecacyclo[26.16.1.12,12.129,40.03,11.05,10.017,45.019,27.020,25.031,39.032,37.016,47.044,46]heptatetraconta-3(11),5,7,9,12(47),13,15,17(45),18,20,22,24,27,32,34,36,40,42,44(46)-nonadecaene is sourced from PubChem (CID 174014973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).