1-chloro-8-triphenylen-2-yl-9H-xanthene

C31H19ClO — CID 138618657

IUPAC1-chloro-8-triphenylen-2-yl-9H-xanthene
SMILESClc1cccc2c1Cc1c(cccc1-c1ccc3c4ccccc4c4ccccc4c3c1)O2
InChIInChI=1S/C31H19ClO/c32-29-12-6-14-31-28(29)18-27-20(11-5-13-30(27)33-31)19-15-16-25-23-9-2-1-7-21(23)22-8-3-4-10-24(22)26(25)17-19/h1-17H,18H2
InChIKeyMKRNIJWMUDEGBZ-UHFFFAOYSA-N
MW442.95 g/mol
LogP9.16
Rot. Bonds1

About 1-chloro-8-triphenylen-2-yl-9H-xanthene

1-chloro-8-triphenylen-2-yl-9H-xanthene (PubChem CID 138618657) has the molecular formula C31H19ClO and a molecular weight of 442.95 g/mol. Its IUPAC name is 1-chloro-8-triphenylen-2-yl-9H-xanthene.

Molecular Properties

Compound Name1-chloro-8-triphenylen-2-yl-9H-xanthene
PubChem CID138618657
Molecular FormulaC31H19ClO
Molecular Weight442.95 g/mol
Exact Mass442.11
IUPAC Name1-chloro-8-triphenylen-2-yl-9H-xanthene
SMILESClc1cccc2c1Cc1c(cccc1-c1ccc3c4ccccc4c4ccccc4c3c1)O2
InChIInChI=1S/C31H19ClO/c32-29-12-6-14-31-28(29)18-27-20(11-5-13-30(27)33-31)19-15-16-25-23-9-2-1-7-21(23)22-8-3-4-10-24(22)26(25)17-19/h1-17H,18H2
InChIKeyMKRNIJWMUDEGBZ-UHFFFAOYSA-N
XLogP9.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.95
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

19-triphenylen-2-ylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
CID 58489419
2-[8-(2-methylphenyl)-9H-fluoren-1-yl]triphenylene
CID 157108614
2,11-bis(9H-fluoren-1-yl)triphenylene
CID 59489264
18-(3-triphenylen-2-ylphenyl)hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene
CID 58489376
4'-(4-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25,27,29,31(35),32-octadecaenyl)-10,10'-spirobi[benzo[b][1,4]benzoxasiline]
CID 140961239
2-(1,2-diphenyl-3H-inden-4-yl)triphenylene
CID 59489309
4-phenyl-2-(8-triphenylen-2-yl-9H-fluoren-1-yl)quinazoline
CID 122487401
2-[3-(9H-fluoren-1-yl)-5-phenylphenyl]triphenylene;2-[3-(9H-fluoren-1-yl)phenyl]triphenylene;2-(9H-fluoren-1-yl)triphenylene;2-[3-(8-phenyl-9H-fluoren-1-yl)phenyl]triphenylene
CID 160799240
1-(4-ethynylphenyl)-9H-xanthene
CID 175076891
10-triphenylen-2-yl-11H-indeno[1,2-h]quinoline
CID 58489367
2-phenyl-4-triphenylen-2-yl-6-(9H-xanthen-4-yl)-1,3,5-triazine
CID 88923619
N,N-dimethyl-4-(9H-xanthen-1-yl)aniline
CID 70613231

Frequently Asked Questions

What is the IUPAC name of 1-chloro-8-triphenylen-2-yl-9H-xanthene?
The IUPAC name of 1-chloro-8-triphenylen-2-yl-9H-xanthene (CID 138618657) is 1-chloro-8-triphenylen-2-yl-9H-xanthene.
What is the SMILES notation for 1-chloro-8-triphenylen-2-yl-9H-xanthene?
The canonical SMILES for 1-chloro-8-triphenylen-2-yl-9H-xanthene is Clc1cccc2c1Cc1c(cccc1-c1ccc3c4ccccc4c4ccccc4c3c1)O2.
What is the InChIKey of 1-chloro-8-triphenylen-2-yl-9H-xanthene?
The InChIKey is MKRNIJWMUDEGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19ClO/c32-29-12-6-14-31-28(29)18-27-20(11-5-13-30(27)33-31)19-15-16-25-23-9-2-1-7-21(23)22-8-3-4-10-24(22)26(25)17-19/h1-17H,18H2.
What are the key properties of 1-chloro-8-triphenylen-2-yl-9H-xanthene?
1-chloro-8-triphenylen-2-yl-9H-xanthene has a molecular weight of 442.95 g/mol, XLogP of 9.16, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-8-triphenylen-2-yl-9H-xanthene is sourced from PubChem (CID 138618657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).