21,28-bis[3,5-di(propan-2-yl)phenyl]heptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene

C54H50 — CID 123722491

IUPAC21,28-bis[3,5-di(propan-2-yl)phenyl]heptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene
SMILESCC(C)c1cc(-c2c3ccccc3c(-c3cc(C(C)C)cc(C(C)C)c3)c3cc4c5cc6ccccc6cc5c5ccccc5c4cc23)cc(C(C)C)c1
InChIInChI=1S/C54H50/c1-31(2)37-21-38(32(3)4)24-41(23-37)53-45-19-13-14-20-46(45)54(42-25-39(33(5)6)22-40(26-42)34(7)8)52-30-50-48-28-36-16-10-9-15-35(36)27-47(48)43-17-11-12-18-44(43)49(50)29-51(52)53/h9-34H,1-8H3
InChIKeyHOWJWHCRBFNXJR-UHFFFAOYSA-N
MW698.99 g/mol
LogP16.43
Rot. Bonds6

About 21,28-bis[3,5-di(propan-2-yl)phenyl]heptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene

21,28-bis[3,5-di(propan-2-yl)phenyl]heptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene (PubChem CID 123722491) has the molecular formula C54H50 and a molecular weight of 698.99 g/mol. Its IUPAC name is 21,28-bis[3,5-di(propan-2-yl)phenyl]heptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene.

Molecular Properties

Compound Name21,28-bis[3,5-di(propan-2-yl)phenyl]heptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene
PubChem CID123722491
Molecular FormulaC54H50
Molecular Weight698.99 g/mol
Exact Mass698.39
IUPAC Name21,28-bis[3,5-di(propan-2-yl)phenyl]heptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene
SMILESCC(C)c1cc(-c2c3ccccc3c(-c3cc(C(C)C)cc(C(C)C)c3)c3cc4c5cc6ccccc6cc5c5ccccc5c4cc23)cc(C(C)C)c1
InChIInChI=1S/C54H50/c1-31(2)37-21-38(32(3)4)24-41(23-37)53-45-19-13-14-20-46(45)54(42-25-39(33(5)6)22-40(26-42)34(7)8)52-30-50-48-28-36-16-10-9-15-35(36)27-47(48)43-17-11-12-18-44(43)49(50)29-51(52)53/h9-34H,1-8H3
InChIKeyHOWJWHCRBFNXJR-UHFFFAOYSA-N
XLogP16.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.99
LogP ≤ 516.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 21,28-bis[3,5-di(propan-2-yl)phenyl]heptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene with MolForge

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Related Compounds

1,2,3,4-tetrakis(4-propan-2-ylphenyl)anthracene
CID 174880220
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CID 59546769
2-(2,10-dinaphthalen-2-ylanthracen-9-yl)triphenylene
CID 58322673
hexacyclo[10.10.0.02,11.04,9.014,21.015,20]docosa-1(12),2,4,6,8,10,13,15,17,19,21-undecaene
CID 14063000
5,12-bis[4-(4-phenylphenyl)phenyl]tetracene
CID 140754623
9-[6-[7-[3,5-di(propan-2-yl)phenyl]naphthalen-2-yl]naphthalen-2-yl]phenanthrene;9-[4-(7-naphthalen-2-ylnaphthalen-2-yl)phenyl]phenanthrene;9-[3-(3-phenanthren-9-ylphenyl)phenyl]phenanthrene;3,6,9,10-tetraphenylphenanthrene
CID 158789115
5,12-bis(3-naphthalen-2-ylphenyl)tetracene
CID 58434984
5-naphthalen-2-yl-6,10-diphenyl-8,13-bis(4-phenylphenyl)benzo[a]tetracene
CID 123794949
9-naphthalen-2-yl-10-[7-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]anthracene
CID 153438358
2-[10-[7-(4-naphthalen-2-ylphenyl)naphthalen-2-yl]anthracen-9-yl]triphenylene
CID 123954707
2,7-bis(9,10-dinaphthalen-2-ylanthracen-2-yl)triphenylene;2,7-bis(9,10-diphenylanthracen-2-yl)triphenylene;2-[4-[4-(9,10-diphenylanthracen-2-yl)phenyl]phenyl]triphenylene
CID 160662323
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CID 59183792

Frequently Asked Questions

What is the IUPAC name of 21,28-bis[3,5-di(propan-2-yl)phenyl]heptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene?
The IUPAC name of 21,28-bis[3,5-di(propan-2-yl)phenyl]heptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene (CID 123722491) is 21,28-bis[3,5-di(propan-2-yl)phenyl]heptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene.
What is the SMILES notation for 21,28-bis[3,5-di(propan-2-yl)phenyl]heptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene?
The canonical SMILES for 21,28-bis[3,5-di(propan-2-yl)phenyl]heptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene is CC(C)c1cc(-c2c3ccccc3c(-c3cc(C(C)C)cc(C(C)C)c3)c3cc4c5cc6ccccc6cc5c5ccccc5c4cc23)cc(C(C)C)c1.
What is the InChIKey of 21,28-bis[3,5-di(propan-2-yl)phenyl]heptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene?
The InChIKey is HOWJWHCRBFNXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H50/c1-31(2)37-21-38(32(3)4)24-41(23-37)53-45-19-13-14-20-46(45)54(42-25-39(33(5)6)22-40(26-42)34(7)8)52-30-50-48-28-36-16-10-9-15-35(36)27-47(48)43-17-11-12-18-44(43)49(50)29-51(52)53/h9-34H,1-8H3.
What are the key properties of 21,28-bis[3,5-di(propan-2-yl)phenyl]heptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene?
21,28-bis[3,5-di(propan-2-yl)phenyl]heptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene has a molecular weight of 698.99 g/mol, XLogP of 16.43, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 21,28-bis[3,5-di(propan-2-yl)phenyl]heptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene is sourced from PubChem (CID 123722491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).