5,18,21,21-tetraphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),11,15(20),16,18-nonaene

C45H32 — CID 144772581

IUPAC5,18,21,21-tetraphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),11,15(20),16,18-nonaene
SMILESC1=Cc2c3c(c4ccc(-c5ccccc5)cc4c2CC1)C(c1ccccc1)(c1ccccc1)c1cc(-c2ccccc2)ccc1-3
InChIInChI=1S/C45H32/c1-5-15-31(16-6-1)33-25-27-39-41(29-33)37-23-13-14-24-38(37)43-40-28-26-34(32-17-7-2-8-18-32)30-42(40)45(44(39)43,35-19-9-3-10-20-35)36-21-11-4-12-22-36/h1-12,14-22,24-30H,13,23H2
InChIKeyIDXQBLZJHQZDME-UHFFFAOYSA-N
MW572.75 g/mol
LogP11.50
Rot. Bonds4

About 5,18,21,21-tetraphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),11,15(20),16,18-nonaene

5,18,21,21-tetraphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),11,15(20),16,18-nonaene (PubChem CID 144772581) has the molecular formula C45H32 and a molecular weight of 572.75 g/mol. Its IUPAC name is 5,18,21,21-tetraphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),11,15(20),16,18-nonaene.

Molecular Properties

Compound Name5,18,21,21-tetraphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),11,15(20),16,18-nonaene
PubChem CID144772581
Molecular FormulaC45H32
Molecular Weight572.75 g/mol
Exact Mass572.25
IUPAC Name5,18,21,21-tetraphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),11,15(20),16,18-nonaene
SMILESC1=Cc2c3c(c4ccc(-c5ccccc5)cc4c2CC1)C(c1ccccc1)(c1ccccc1)c1cc(-c2ccccc2)ccc1-3
InChIInChI=1S/C45H32/c1-5-15-31(16-6-1)33-25-27-39-41(29-33)37-23-13-14-24-38(37)43-40-28-26-34(32-17-7-2-8-18-32)30-42(40)45(44(39)43,35-19-9-3-10-20-35)36-21-11-4-12-22-36/h1-12,14-22,24-30H,13,23H2
InChIKeyIDXQBLZJHQZDME-UHFFFAOYSA-N
XLogP11.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.75
LogP ≤ 511.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 5,18,21,21-tetraphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),11,15(20),16,18-nonaene with MolForge

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Related Compounds

hexane;5,18,21,21-tetraphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),11,15(20),16,18-nonaene
CID 144772580
18'-(5,6-dihydronaphthalen-2-yl)-5'-naphthalen-2-ylspiro[fluorene-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),11,15(20),16,18-nonaene]
CID 144772650
7-phenyl-9-[3-(3-phenylphenyl)phenyl]-9-[3-[3-phenyl-5-(3-phenylphenyl)phenyl]phenyl]-1,2-dihydrofluorene
CID 145189166
9-(3-phenylphenyl)-10-[3-(3-phenylphenyl)phenyl]-1,2-dihydroanthracene
CID 144568833
7,7-diphenyl-1,2-dihydrobenzo[g]fluoren-9-amine
CID 143561090
7,7-diphenyl-5,9-bis[4-[3-(3-phenylphenyl)phenyl]phenyl]benzo[c]fluorene
CID 59755297
7,7-diphenyl-5,9-bis[3-(3-phenylphenyl)phenyl]benzo[c]fluorene
CID 59755365
2-(9,9-diphenyl-7-triphenylen-2-ylfluoren-2-yl)triphenylene
CID 58795230
9,9-diphenyl-2-[3-(3-phenylphenyl)phenyl]fluorene
CID 154591168
2-(9,11,11-triphenylbenzo[a]fluoren-2-yl)dibenzofuran
CID 166034498
3,11,11-triphenyl-N,N-bis(4-phenylphenyl)benzo[a]fluoren-5-amine
CID 169280305
20',21'-bis(ethenyl)-17'-[4-(10-phenylanthracen-9-yl)phenyl]spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,9,14(19),15,17,20-nonaene]
CID 145353482

Frequently Asked Questions

What is the IUPAC name of 5,18,21,21-tetraphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),11,15(20),16,18-nonaene?
The IUPAC name of 5,18,21,21-tetraphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),11,15(20),16,18-nonaene (CID 144772581) is 5,18,21,21-tetraphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),11,15(20),16,18-nonaene.
What is the SMILES notation for 5,18,21,21-tetraphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),11,15(20),16,18-nonaene?
The canonical SMILES for 5,18,21,21-tetraphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),11,15(20),16,18-nonaene is C1=Cc2c3c(c4ccc(-c5ccccc5)cc4c2CC1)C(c1ccccc1)(c1ccccc1)c1cc(-c2ccccc2)ccc1-3.
What is the InChIKey of 5,18,21,21-tetraphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),11,15(20),16,18-nonaene?
The InChIKey is IDXQBLZJHQZDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32/c1-5-15-31(16-6-1)33-25-27-39-41(29-33)37-23-13-14-24-38(37)43-40-28-26-34(32-17-7-2-8-18-32)30-42(40)45(44(39)43,35-19-9-3-10-20-35)36-21-11-4-12-22-36/h1-12,14-22,24-30H,13,23H2.
What are the key properties of 5,18,21,21-tetraphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),11,15(20),16,18-nonaene?
5,18,21,21-tetraphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),11,15(20),16,18-nonaene has a molecular weight of 572.75 g/mol, XLogP of 11.50, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,18,21,21-tetraphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),11,15(20),16,18-nonaene is sourced from PubChem (CID 144772581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).