31-tert-butyl-9,24-diphenyl-14-oxa-9,24-diaza-10-boradecacyclo[27.6.2.12,10.03,8.011,23.013,21.015,20.026,36.033,37.025,38]octatriaconta-1(36),2(38),3,5,7,11,13(21),15,17,19,22,25,27,29(37),30,32,34-heptadecaene

About 31-tert-butyl-9,24-diphenyl-14-oxa-9,24-diaza-10-boradecacyclo[27.6.2.12,10.03,8.011,23.013,21.015,20.026,36.033,37.025,38]octatriaconta-1(36),2(38),3,5,7,11,13(21),15,17,19,22,25,27,29(37),30,32,34-heptadecaene

31-tert-butyl-9,24-diphenyl-14-oxa-9,24-diaza-10-boradecacyclo[27.6.2.12,10.03,8.011,23.013,21.015,20.026,36.033,37.025,38]octatriaconta-1(36),2(38),3,5,7,11,13(21),15,17,19,22,25,27,29(37),30,32,34-heptadecaene (PubChem CID 174109083) has the molecular formula C50H35BN2O and a molecular weight of 690.66 g/mol. Its IUPAC name is 31-tert-butyl-9,24-diphenyl-14-oxa-9,24-diaza-10-boradecacyclo[27.6.2.12,10.03,8.011,23.013,21.015,20.026,36.033,37.025,38]octatriaconta-1(36),2(38),3,5,7,11,13(21),15,17,19,22,25,27,29(37),30,32,34-heptadecaene.

Molecular Properties

Compound Name	31-tert-butyl-9,24-diphenyl-14-oxa-9,24-diaza-10-boradecacyclo[27.6.2.12,10.03,8.011,23.013,21.015,20.026,36.033,37.025,38]octatriaconta-1(36),2(38),3,5,7,11,13(21),15,17,19,22,25,27,29(37),30,32,34-heptadecaene
PubChem CID	174109083
Molecular Formula	C50H35BN2O
Molecular Weight	690.66 g/mol
Exact Mass	690.28
IUPAC Name	31-tert-butyl-9,24-diphenyl-14-oxa-9,24-diaza-10-boradecacyclo[27.6.2.12,10.03,8.011,23.013,21.015,20.026,36.033,37.025,38]octatriaconta-1(36),2(38),3,5,7,11,13(21),15,17,19,22,25,27,29(37),30,32,34-heptadecaene
SMILES	CC(C)(C)c1cc2ccc3c4c5c(c6ccc(c1)c2c36)N(c1ccccc1)c1cc2c(cc1B5N(c1ccccc1)c1ccccc1-4)oc1ccccc12
InChI	InChI=1S/C50H35BN2O/c1-50(2,3)32-26-30-22-24-37-46-38(25-23-31(27-32)45(30)46)49-48-47(37)36-19-10-12-20-41(36)53(34-16-8-5-9-17-34)51(48)40-29-44-39(35-18-11-13-21-43(35)54-44)28-42(40)52(49)33-14-6-4-7-15-33/h4-29H,1-3H3
InChIKey	RGGDOWSOENSTHQ-UHFFFAOYSA-N
XLogP	12.49
TPSA	19.62 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	2
Heavy Atoms	54
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.66
LogP ≤ 5	12.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 31-tert-butyl-9,24-diphenyl-14-oxa-9,24-diaza-10-boradecacyclo[27.6.2.12,10.03,8.011,23.013,21.015,20.026,36.033,37.025,38]octatriaconta-1(36),2(38),3,5,7,11,13(21),15,17,19,22,25,27,29(37),30,32,34-heptadecaene?

The IUPAC name of 31-tert-butyl-9,24-diphenyl-14-oxa-9,24-diaza-10-boradecacyclo[27.6.2.12,10.03,8.011,23.013,21.015,20.026,36.033,37.025,38]octatriaconta-1(36),2(38),3,5,7,11,13(21),15,17,19,22,25,27,29(37),30,32,34-heptadecaene (CID 174109083) is 31-tert-butyl-9,24-diphenyl-14-oxa-9,24-diaza-10-boradecacyclo[27.6.2.12,10.03,8.011,23.013,21.015,20.026,36.033,37.025,38]octatriaconta-1(36),2(38),3,5,7,11,13(21),15,17,19,22,25,27,29(37),30,32,34-heptadecaene.

What is the SMILES notation for 31-tert-butyl-9,24-diphenyl-14-oxa-9,24-diaza-10-boradecacyclo[27.6.2.12,10.03,8.011,23.013,21.015,20.026,36.033,37.025,38]octatriaconta-1(36),2(38),3,5,7,11,13(21),15,17,19,22,25,27,29(37),30,32,34-heptadecaene?

The canonical SMILES for 31-tert-butyl-9,24-diphenyl-14-oxa-9,24-diaza-10-boradecacyclo[27.6.2.12,10.03,8.011,23.013,21.015,20.026,36.033,37.025,38]octatriaconta-1(36),2(38),3,5,7,11,13(21),15,17,19,22,25,27,29(37),30,32,34-heptadecaene is CC(C)(C)c1cc2ccc3c4c5c(c6ccc(c1)c2c36)N(c1ccccc1)c1cc2c(cc1B5N(c1ccccc1)c1ccccc1-4)oc1ccccc12.

What is the InChIKey of 31-tert-butyl-9,24-diphenyl-14-oxa-9,24-diaza-10-boradecacyclo[27.6.2.12,10.03,8.011,23.013,21.015,20.026,36.033,37.025,38]octatriaconta-1(36),2(38),3,5,7,11,13(21),15,17,19,22,25,27,29(37),30,32,34-heptadecaene?

The InChIKey is RGGDOWSOENSTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H35BN2O/c1-50(2,3)32-26-30-22-24-37-46-38(25-23-31(27-32)45(30)46)49-48-47(37)36-19-10-12-20-41(36)53(34-16-8-5-9-17-34)51(48)40-29-44-39(35-18-11-13-21-43(35)54-44)28-42(40)52(49)33-14-6-4-7-15-33/h4-29H,1-3H3.

What are the key properties of 31-tert-butyl-9,24-diphenyl-14-oxa-9,24-diaza-10-boradecacyclo[27.6.2.12,10.03,8.011,23.013,21.015,20.026,36.033,37.025,38]octatriaconta-1(36),2(38),3,5,7,11,13(21),15,17,19,22,25,27,29(37),30,32,34-heptadecaene?

31-tert-butyl-9,24-diphenyl-14-oxa-9,24-diaza-10-boradecacyclo[27.6.2.12,10.03,8.011,23.013,21.015,20.026,36.033,37.025,38]octatriaconta-1(36),2(38),3,5,7,11,13(21),15,17,19,22,25,27,29(37),30,32,34-heptadecaene has a molecular weight of 690.66 g/mol, XLogP of 12.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 31-tert-butyl-9,24-diphenyl-14-oxa-9,24-diaza-10-boradecacyclo[27.6.2.12,10.03,8.011,23.013,21.015,20.026,36.033,37.025,38]octatriaconta-1(36),2(38),3,5,7,11,13(21),15,17,19,22,25,27,29(37),30,32,34-heptadecaene is sourced from PubChem (CID 174109083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).