9-(6-chloro-9,9-dimethylfluoren-3-yl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene

C37H25Cl — CID 177100625

IUPAC9-(6-chloro-9,9-dimethylfluoren-3-yl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
SMILESCC1(C)c2ccc(Cl)cc2-c2cc(-c3cc4ccc5ccc6ccccc6c5c4c4ccccc34)ccc21
InChIInChI=1S/C37H25Cl/c1-37(2)33-17-15-24(19-31(33)32-21-26(38)16-18-34(32)37)30-20-25-14-13-23-12-11-22-7-3-4-8-27(22)35(23)36(25)29-10-6-5-9-28(29)30/h3-21H,1-2H3
InChIKeyOUXAJSSTUKFUPH-UHFFFAOYSA-N
MW505.06 g/mol
LogP10.93
Rot. Bonds1

About 9-(6-chloro-9,9-dimethylfluoren-3-yl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene

9-(6-chloro-9,9-dimethylfluoren-3-yl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene (PubChem CID 177100625) has the molecular formula C37H25Cl and a molecular weight of 505.06 g/mol. Its IUPAC name is 9-(6-chloro-9,9-dimethylfluoren-3-yl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene.

Molecular Properties

Compound Name9-(6-chloro-9,9-dimethylfluoren-3-yl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
PubChem CID177100625
Molecular FormulaC37H25Cl
Molecular Weight505.06 g/mol
Exact Mass504.16
IUPAC Name9-(6-chloro-9,9-dimethylfluoren-3-yl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
SMILESCC1(C)c2ccc(Cl)cc2-c2cc(-c3cc4ccc5ccc6ccccc6c5c4c4ccccc34)ccc21
InChIInChI=1S/C37H25Cl/c1-37(2)33-17-15-24(19-31(33)32-21-26(38)16-18-34(32)37)30-20-25-14-13-23-12-11-22-7-3-4-8-27(22)35(23)36(25)29-10-6-5-9-28(29)30/h3-21H,1-2H3
InChIKeyOUXAJSSTUKFUPH-UHFFFAOYSA-N
XLogP10.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.06
LogP ≤ 510.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 9-(6-chloro-9,9-dimethylfluoren-3-yl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene with MolForge

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Related Compounds

5-(9,9-dimethylfluoren-3-yl)benzo[c]phenanthrene
CID 140710652
9-(4-chlorophenyl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
CID 177100193
5-[6-[3-(11,11-dimethylbenzo[b]fluoren-3-yl)phenyl]naphthalen-2-yl]benzo[c]phenanthrene;11,11-dimethyl-2-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]benzo[b]fluorene
CID 160621159
9-[6-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)naphthalen-2-yl]pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
CID 58569125
8-(9,9-dimethylfluoren-3-yl)-5-naphthalen-1-ylbenzo[c]phenanthrene
CID 59282369
5-[6-[3-(11,11-dimethylbenzo[b]fluoren-3-yl)phenyl]naphthalen-2-yl]benzo[c]phenanthrene;11,11-dimethyl-9-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]benzo[a]fluorene;11,11-dimethyl-2-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]benzo[b]fluorene
CID 160895073
4-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyrene
CID 58402146
5-[4-(9,9-dimethylfluoren-2-yl)phenyl]benzo[c]phenanthrene
CID 140710800
7-[4-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)naphthalen-1-yl]pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene
CID 58569114
5-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]benzo[c]phenanthrene
CID 58390243
5-[3-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)phenyl]benzo[c]phenanthrene
CID 58569078
5-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)phenyl]benzo[c]phenanthrene
CID 58569070

Frequently Asked Questions

What is the IUPAC name of 9-(6-chloro-9,9-dimethylfluoren-3-yl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene?
The IUPAC name of 9-(6-chloro-9,9-dimethylfluoren-3-yl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene (CID 177100625) is 9-(6-chloro-9,9-dimethylfluoren-3-yl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene.
What is the SMILES notation for 9-(6-chloro-9,9-dimethylfluoren-3-yl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene?
The canonical SMILES for 9-(6-chloro-9,9-dimethylfluoren-3-yl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene is CC1(C)c2ccc(Cl)cc2-c2cc(-c3cc4ccc5ccc6ccccc6c5c4c4ccccc34)ccc21.
What is the InChIKey of 9-(6-chloro-9,9-dimethylfluoren-3-yl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene?
The InChIKey is OUXAJSSTUKFUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25Cl/c1-37(2)33-17-15-24(19-31(33)32-21-26(38)16-18-34(32)37)30-20-25-14-13-23-12-11-22-7-3-4-8-27(22)35(23)36(25)29-10-6-5-9-28(29)30/h3-21H,1-2H3.
What are the key properties of 9-(6-chloro-9,9-dimethylfluoren-3-yl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene?
9-(6-chloro-9,9-dimethylfluoren-3-yl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene has a molecular weight of 505.06 g/mol, XLogP of 10.93, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(6-chloro-9,9-dimethylfluoren-3-yl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene is sourced from PubChem (CID 177100625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).