20-carbazol-9-yl-5,15-dioxa-1,24-diaza-16-boraheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2(14),3,6,8,10,12,17(22),18,20,23(28),24,26-dodecaene

C35H20BN3O2 — CID 140821573

IUPAC20-carbazol-9-yl-5,15-dioxa-1,24-diaza-16-boraheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2(14),3,6,8,10,12,17(22),18,20,23(28),24,26-dodecaene
SMILESc1cnc2c(c1)N1B(Oc3cc4c(cc31)oc1ccccc14)c1ccc(-n3c4ccccc4c4ccccc43)cc1-2
InChIInChI=1S/C35H20BN3O2/c1-4-11-28-22(8-1)23-9-2-5-12-29(23)38(28)21-15-16-27-26(18-21)35-30(13-7-17-37-35)39-31-20-33-25(19-34(31)41-36(27)39)24-10-3-6-14-32(24)40-33/h1-20H
InChIKeyVHUYYOKSQWVADK-UHFFFAOYSA-N
MW525.38 g/mol
LogP7.98
Rot. Bonds1

About 20-carbazol-9-yl-5,15-dioxa-1,24-diaza-16-boraheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2(14),3,6,8,10,12,17(22),18,20,23(28),24,26-dodecaene

20-carbazol-9-yl-5,15-dioxa-1,24-diaza-16-boraheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2(14),3,6,8,10,12,17(22),18,20,23(28),24,26-dodecaene (PubChem CID 140821573) has the molecular formula C35H20BN3O2 and a molecular weight of 525.38 g/mol. Its IUPAC name is 20-carbazol-9-yl-5,15-dioxa-1,24-diaza-16-boraheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2(14),3,6,8,10,12,17(22),18,20,23(28),24,26-dodecaene.

Molecular Properties

Compound Name20-carbazol-9-yl-5,15-dioxa-1,24-diaza-16-boraheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2(14),3,6,8,10,12,17(22),18,20,23(28),24,26-dodecaene
PubChem CID140821573
Molecular FormulaC35H20BN3O2
Molecular Weight525.38 g/mol
Exact Mass525.16
IUPAC Name20-carbazol-9-yl-5,15-dioxa-1,24-diaza-16-boraheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2(14),3,6,8,10,12,17(22),18,20,23(28),24,26-dodecaene
SMILESc1cnc2c(c1)N1B(Oc3cc4c(cc31)oc1ccccc14)c1ccc(-n3c4ccccc4c4ccccc43)cc1-2
InChIInChI=1S/C35H20BN3O2/c1-4-11-28-22(8-1)23-9-2-5-12-29(23)38(28)21-15-16-27-26(18-21)35-30(13-7-17-37-35)39-31-20-33-25(19-34(31)41-36(27)39)24-10-3-6-14-32(24)40-33/h1-20H
InChIKeyVHUYYOKSQWVADK-UHFFFAOYSA-N
XLogP7.98
TPSA43.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.38
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 20-carbazol-9-yl-5,15-dioxa-1,24-diaza-16-boraheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2(14),3,6,8,10,12,17(22),18,20,23(28),24,26-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-carbazol-9-yl-5,15-dioxa-1,24-diaza-16-boraheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2(14),3,6,8,10,12,17(22),18,20,23(28),24,26-dodecaene?
The IUPAC name of 20-carbazol-9-yl-5,15-dioxa-1,24-diaza-16-boraheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2(14),3,6,8,10,12,17(22),18,20,23(28),24,26-dodecaene (CID 140821573) is 20-carbazol-9-yl-5,15-dioxa-1,24-diaza-16-boraheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2(14),3,6,8,10,12,17(22),18,20,23(28),24,26-dodecaene.
What is the SMILES notation for 20-carbazol-9-yl-5,15-dioxa-1,24-diaza-16-boraheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2(14),3,6,8,10,12,17(22),18,20,23(28),24,26-dodecaene?
The canonical SMILES for 20-carbazol-9-yl-5,15-dioxa-1,24-diaza-16-boraheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2(14),3,6,8,10,12,17(22),18,20,23(28),24,26-dodecaene is c1cnc2c(c1)N1B(Oc3cc4c(cc31)oc1ccccc14)c1ccc(-n3c4ccccc4c4ccccc43)cc1-2.
What is the InChIKey of 20-carbazol-9-yl-5,15-dioxa-1,24-diaza-16-boraheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2(14),3,6,8,10,12,17(22),18,20,23(28),24,26-dodecaene?
The InChIKey is VHUYYOKSQWVADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20BN3O2/c1-4-11-28-22(8-1)23-9-2-5-12-29(23)38(28)21-15-16-27-26(18-21)35-30(13-7-17-37-35)39-31-20-33-25(19-34(31)41-36(27)39)24-10-3-6-14-32(24)40-33/h1-20H.
What are the key properties of 20-carbazol-9-yl-5,15-dioxa-1,24-diaza-16-boraheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2(14),3,6,8,10,12,17(22),18,20,23(28),24,26-dodecaene?
20-carbazol-9-yl-5,15-dioxa-1,24-diaza-16-boraheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2(14),3,6,8,10,12,17(22),18,20,23(28),24,26-dodecaene has a molecular weight of 525.38 g/mol, XLogP of 7.98, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 20-carbazol-9-yl-5,15-dioxa-1,24-diaza-16-boraheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2(14),3,6,8,10,12,17(22),18,20,23(28),24,26-dodecaene is sourced from PubChem (CID 140821573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).