9-carbazol-9-yl-5,15-dioxa-1,19-diaza-16-boraheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2(14),3,6(11),7,9,12,17(22),18,20,23,25,27-dodecaene

C35H20BN3O2 — CID 140821589

IUPAC9-carbazol-9-yl-5,15-dioxa-1,19-diaza-16-boraheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2(14),3,6(11),7,9,12,17(22),18,20,23,25,27-dodecaene
SMILESc1ccc2c(c1)-c1ccncc1B1Oc3cc4c(cc3N12)oc1ccc(-n2c3ccccc3c3ccccc32)cc14
InChIInChI=1S/C35H20BN3O2/c1-4-10-29-24(8-1)25-9-2-5-11-30(25)38(29)21-13-14-33-26(17-21)27-18-35-32(19-34(27)40-33)39-31-12-6-3-7-23(31)22-15-16-37-20-28(22)36(39)41-35/h1-20H
InChIKeyZDPMENAFFXURPS-UHFFFAOYSA-N
MW525.38 g/mol
LogP7.98
Rot. Bonds1

About 9-carbazol-9-yl-5,15-dioxa-1,19-diaza-16-boraheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2(14),3,6(11),7,9,12,17(22),18,20,23,25,27-dodecaene

9-carbazol-9-yl-5,15-dioxa-1,19-diaza-16-boraheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2(14),3,6(11),7,9,12,17(22),18,20,23,25,27-dodecaene (PubChem CID 140821589) has the molecular formula C35H20BN3O2 and a molecular weight of 525.38 g/mol. Its IUPAC name is 9-carbazol-9-yl-5,15-dioxa-1,19-diaza-16-boraheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2(14),3,6(11),7,9,12,17(22),18,20,23,25,27-dodecaene.

Molecular Properties

Compound Name9-carbazol-9-yl-5,15-dioxa-1,19-diaza-16-boraheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2(14),3,6(11),7,9,12,17(22),18,20,23,25,27-dodecaene
PubChem CID140821589
Molecular FormulaC35H20BN3O2
Molecular Weight525.38 g/mol
Exact Mass525.16
IUPAC Name9-carbazol-9-yl-5,15-dioxa-1,19-diaza-16-boraheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2(14),3,6(11),7,9,12,17(22),18,20,23,25,27-dodecaene
SMILESc1ccc2c(c1)-c1ccncc1B1Oc3cc4c(cc3N12)oc1ccc(-n2c3ccccc3c3ccccc32)cc14
InChIInChI=1S/C35H20BN3O2/c1-4-10-29-24(8-1)25-9-2-5-11-30(25)38(29)21-13-14-33-26(17-21)27-18-35-32(19-34(27)40-33)39-31-12-6-3-7-23(31)22-15-16-37-20-28(22)36(39)41-35/h1-20H
InChIKeyZDPMENAFFXURPS-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 9-carbazol-9-yl-5,15-dioxa-1,19-diaza-16-boraheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2(14),3,6(11),7,9,12,17(22),18,20,23,25,27-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-carbazol-9-yl-5,15-dioxa-1,19-diaza-16-boraheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2(14),3,6(11),7,9,12,17(22),18,20,23,25,27-dodecaene?
The IUPAC name of 9-carbazol-9-yl-5,15-dioxa-1,19-diaza-16-boraheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2(14),3,6(11),7,9,12,17(22),18,20,23,25,27-dodecaene (CID 140821589) is 9-carbazol-9-yl-5,15-dioxa-1,19-diaza-16-boraheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2(14),3,6(11),7,9,12,17(22),18,20,23,25,27-dodecaene.
What is the SMILES notation for 9-carbazol-9-yl-5,15-dioxa-1,19-diaza-16-boraheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2(14),3,6(11),7,9,12,17(22),18,20,23,25,27-dodecaene?
The canonical SMILES for 9-carbazol-9-yl-5,15-dioxa-1,19-diaza-16-boraheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2(14),3,6(11),7,9,12,17(22),18,20,23,25,27-dodecaene is c1ccc2c(c1)-c1ccncc1B1Oc3cc4c(cc3N12)oc1ccc(-n2c3ccccc3c3ccccc32)cc14.
What is the InChIKey of 9-carbazol-9-yl-5,15-dioxa-1,19-diaza-16-boraheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2(14),3,6(11),7,9,12,17(22),18,20,23,25,27-dodecaene?
The InChIKey is ZDPMENAFFXURPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20BN3O2/c1-4-10-29-24(8-1)25-9-2-5-11-30(25)38(29)21-13-14-33-26(17-21)27-18-35-32(19-34(27)40-33)39-31-12-6-3-7-23(31)22-15-16-37-20-28(22)36(39)41-35/h1-20H.
What are the key properties of 9-carbazol-9-yl-5,15-dioxa-1,19-diaza-16-boraheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2(14),3,6(11),7,9,12,17(22),18,20,23,25,27-dodecaene?
9-carbazol-9-yl-5,15-dioxa-1,19-diaza-16-boraheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2(14),3,6(11),7,9,12,17(22),18,20,23,25,27-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 9-carbazol-9-yl-5,15-dioxa-1,19-diaza-16-boraheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2(14),3,6(11),7,9,12,17(22),18,20,23,25,27-dodecaene is sourced from PubChem (CID 140821589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).