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

C51H46 — CID 144772580

IUPAChexane;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
SMILESC1=Cc2c3c(c4ccc(-c5ccccc5)cc4c2CC1)C(c1ccccc1)(c1ccccc1)c1cc(-c2ccccc2)ccc1-3.CCCCCC
InChIInChI=1S/C45H32.C6H14/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;1-3-5-6-4-2/h1-12,14-22,24-30H,13,23H2;3-6H2,1-2H3
InChIKeyKEXVMEZDZXJDQD-UHFFFAOYSA-N
MW658.93 g/mol
LogP14.08
Rot. Bonds7

About 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

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 (PubChem CID 144772580) has the molecular formula C51H46 and a molecular weight of 658.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namehexane;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 CID144772580
Molecular FormulaC51H46
Molecular Weight658.93 g/mol
Exact Mass658.36
IUPAC Namehexane;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
SMILESC1=Cc2c3c(c4ccc(-c5ccccc5)cc4c2CC1)C(c1ccccc1)(c1ccccc1)c1cc(-c2ccccc2)ccc1-3.CCCCCC
InChIInChI=1S/C45H32.C6H14/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;1-3-5-6-4-2/h1-12,14-22,24-30H,13,23H2;3-6H2,1-2H3
InChIKeyKEXVMEZDZXJDQD-UHFFFAOYSA-N
XLogP14.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.93
LogP ≤ 514.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
butane;5',18'-diphenylspiro[fluorene-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene];ethane
CID 144772701
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
6,16-dinaphthalen-2-yl-9,9-diphenylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene;hexane
CID 144772560
7,7-diphenyl-1,2-dihydrobenzo[g]fluoren-9-amine
CID 143561090
2-(9,11,11-triphenylbenzo[a]fluoren-2-yl)dibenzofuran
CID 166034498
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
3,11,11-triphenyl-N,N-bis(4-phenylphenyl)benzo[a]fluoren-5-amine
CID 169280305
2-(9,9-diphenyl-7-triphenylen-2-ylfluoren-2-yl)triphenylene
CID 58795230

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=Cc2c3c(c4ccc(-c5ccccc5)cc4c2CC1)C(c1ccccc1)(c1ccccc1)c1cc(-c2ccccc2)ccc1-3.CCCCCC.
What is the InChIKey of 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?
The InChIKey is KEXVMEZDZXJDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32.C6H14/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;1-3-5-6-4-2/h1-12,14-22,24-30H,13,23H2;3-6H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 658.93 g/mol, XLogP of 14.08, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144772580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).