5-phenylspiro[[1]benzoborinino[3,2-c]pyridine-10,5'-chromeno[2,3-b]pyridine]

C29H19BN2O — CID 161443703

IUPAC5-phenylspiro[[1]benzoborinino[3,2-c]pyridine-10,5'-chromeno[2,3-b]pyridine]
SMILESc1ccc(B2c3ccccc3C3(c4ccccc4Oc4ncccc43)c3cnccc32)cc1
InChIInChI=1S/C29H19BN2O/c1-2-9-20(10-3-1)30-25-14-6-4-11-21(25)29(24-19-31-18-16-26(24)30)22-12-5-7-15-27(22)33-28-23(29)13-8-17-32-28/h1-19H
InChIKeyCTOCQOHKSFGRCS-UHFFFAOYSA-N
MW422.30 g/mol
LogP3.79
Rot. Bonds1

About 5-phenylspiro[[1]benzoborinino[3,2-c]pyridine-10,5'-chromeno[2,3-b]pyridine]

5-phenylspiro[[1]benzoborinino[3,2-c]pyridine-10,5'-chromeno[2,3-b]pyridine] (PubChem CID 161443703) has the molecular formula C29H19BN2O and a molecular weight of 422.30 g/mol. Its IUPAC name is 5-phenylspiro[[1]benzoborinino[3,2-c]pyridine-10,5'-chromeno[2,3-b]pyridine].

Molecular Properties

Compound Name5-phenylspiro[[1]benzoborinino[3,2-c]pyridine-10,5'-chromeno[2,3-b]pyridine]
PubChem CID161443703
Molecular FormulaC29H19BN2O
Molecular Weight422.30 g/mol
Exact Mass422.16
IUPAC Name5-phenylspiro[[1]benzoborinino[3,2-c]pyridine-10,5'-chromeno[2,3-b]pyridine]
SMILESc1ccc(B2c3ccccc3C3(c4ccccc4Oc4ncccc43)c3cnccc32)cc1
InChIInChI=1S/C29H19BN2O/c1-2-9-20(10-3-1)30-25-14-6-4-11-21(25)29(24-19-31-18-16-26(24)30)22-12-5-7-15-27(22)33-28-23(29)13-8-17-32-28/h1-19H
InChIKeyCTOCQOHKSFGRCS-UHFFFAOYSA-N
XLogP3.79
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.30
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-phenyl-N-(4-spiro[8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-benzo[b][1]benzoborinine]-5'-ylphenyl)pyridin-4-amine
CID 164766573
2-(3-pyridin-3-yl-9,9'-spirobi[xanthene]-3'-yl)pyridine
CID 118698448
5',10-diphenylspiro[acridine-9,10'-benzo[b][1]benzoborinine]
CID 153311869
2,4-diphenyl-6-[3-(7-pyridin-3-ylspiro[fluorene-9,9'-xanthene]-2-yl)phenyl]-1,3,5-triazine
CID 164793285
2-phenyl-4-[4-(4-pyridin-3-ylphenyl)phenyl]-6-spiro[fluorene-9,9'-xanthene]-2-yl-1,3,5-triazine
CID 139306583
4'-pyrido[3,4-b]indol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]
CID 146654482
5',8-diphenylspiro[1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,10'-benzo[b][1]benzoborinine]
CID 155605562
5,6-dihydro-[1]benzoxepino[2,3-b]pyridine
CID 145135614
spiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-b]pyridine]-3-amine
CID 86658382
3-phenyl-N-(3-phenylphenyl)-N-(4-spiro[8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-benzo[b][1]benzoborinine]-5'-ylphenyl)aniline
CID 164766604
5-(3-pyrimidin-2-yl-9,9'-spirobi[xanthene]-3'-yl)pyrido[4,3-b]indole
CID 118698533
spiro[2,4-dihydro-1,4-oxazine-3,5'-chromeno[2,3-b]pyridine]-5-amine
CID 67438361

Frequently Asked Questions

What is the IUPAC name of 5-phenylspiro[[1]benzoborinino[3,2-c]pyridine-10,5'-chromeno[2,3-b]pyridine]?
The IUPAC name of 5-phenylspiro[[1]benzoborinino[3,2-c]pyridine-10,5'-chromeno[2,3-b]pyridine] (CID 161443703) is 5-phenylspiro[[1]benzoborinino[3,2-c]pyridine-10,5'-chromeno[2,3-b]pyridine].
What is the SMILES notation for 5-phenylspiro[[1]benzoborinino[3,2-c]pyridine-10,5'-chromeno[2,3-b]pyridine]?
The canonical SMILES for 5-phenylspiro[[1]benzoborinino[3,2-c]pyridine-10,5'-chromeno[2,3-b]pyridine] is c1ccc(B2c3ccccc3C3(c4ccccc4Oc4ncccc43)c3cnccc32)cc1.
What is the InChIKey of 5-phenylspiro[[1]benzoborinino[3,2-c]pyridine-10,5'-chromeno[2,3-b]pyridine]?
The InChIKey is CTOCQOHKSFGRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19BN2O/c1-2-9-20(10-3-1)30-25-14-6-4-11-21(25)29(24-19-31-18-16-26(24)30)22-12-5-7-15-27(22)33-28-23(29)13-8-17-32-28/h1-19H.
What are the key properties of 5-phenylspiro[[1]benzoborinino[3,2-c]pyridine-10,5'-chromeno[2,3-b]pyridine]?
5-phenylspiro[[1]benzoborinino[3,2-c]pyridine-10,5'-chromeno[2,3-b]pyridine] has a molecular weight of 422.30 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenylspiro[[1]benzoborinino[3,2-c]pyridine-10,5'-chromeno[2,3-b]pyridine] is sourced from PubChem (CID 161443703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).