7-butyl-21,21,24,24-tetramethyl-11-phenyl-17-oxa-3-thia-11,13-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene

About 7-butyl-21,21,24,24-tetramethyl-11-phenyl-17-oxa-3-thia-11,13-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene

7-butyl-21,21,24,24-tetramethyl-11-phenyl-17-oxa-3-thia-11,13-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene (PubChem CID 174000123) has the molecular formula C37H37BN2OS and a molecular weight of 568.60 g/mol. Its IUPAC name is 7-butyl-21,21,24,24-tetramethyl-11-phenyl-17-oxa-3-thia-11,13-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene.

Molecular Properties

Compound Name	7-butyl-21,21,24,24-tetramethyl-11-phenyl-17-oxa-3-thia-11,13-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene
PubChem CID	174000123
Molecular Formula	C37H37BN2OS
Molecular Weight	568.60 g/mol
Exact Mass	568.27
IUPAC Name	7-butyl-21,21,24,24-tetramethyl-11-phenyl-17-oxa-3-thia-11,13-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene
SMILES	CCCCc1ccc2sc3c(c2c1)N(c1ccccc1)c1nccc2c1B3c1cc3c(cc1O2)C(C)(C)CCC3(C)C
InChI	InChI=1S/C37H37BN2OS/c1-6-7-11-23-14-15-31-25(20-23)33-34(42-31)38-28-21-26-27(37(4,5)18-17-36(26,2)3)22-30(28)41-29-16-19-39-35(32(29)38)40(33)24-12-9-8-10-13-24/h8-10,12-16,19-22H,6-7,11,17-18H2,1-5H3
InChIKey	ODSWAIUKTHAJMK-UHFFFAOYSA-N
XLogP	8.39
TPSA	25.36 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.60
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 7-butyl-21,21,24,24-tetramethyl-11-phenyl-17-oxa-3-thia-11,13-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene?

The IUPAC name of 7-butyl-21,21,24,24-tetramethyl-11-phenyl-17-oxa-3-thia-11,13-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene (CID 174000123) is 7-butyl-21,21,24,24-tetramethyl-11-phenyl-17-oxa-3-thia-11,13-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene.

What is the SMILES notation for 7-butyl-21,21,24,24-tetramethyl-11-phenyl-17-oxa-3-thia-11,13-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene?

The canonical SMILES for 7-butyl-21,21,24,24-tetramethyl-11-phenyl-17-oxa-3-thia-11,13-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene is CCCCc1ccc2sc3c(c2c1)N(c1ccccc1)c1nccc2c1B3c1cc3c(cc1O2)C(C)(C)CCC3(C)C.

What is the InChIKey of 7-butyl-21,21,24,24-tetramethyl-11-phenyl-17-oxa-3-thia-11,13-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene?

The InChIKey is ODSWAIUKTHAJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37BN2OS/c1-6-7-11-23-14-15-31-25(20-23)33-34(42-31)38-28-21-26-27(37(4,5)18-17-36(26,2)3)22-30(28)41-29-16-19-39-35(32(29)38)40(33)24-12-9-8-10-13-24/h8-10,12-16,19-22H,6-7,11,17-18H2,1-5H3.

What are the key properties of 7-butyl-21,21,24,24-tetramethyl-11-phenyl-17-oxa-3-thia-11,13-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene?

7-butyl-21,21,24,24-tetramethyl-11-phenyl-17-oxa-3-thia-11,13-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene has a molecular weight of 568.60 g/mol, XLogP of 8.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-butyl-21,21,24,24-tetramethyl-11-phenyl-17-oxa-3-thia-11,13-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene is sourced from PubChem (CID 174000123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).