6-tert-butylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2(11),3,5,7,9,12,14,16,18,20,22,24,26-tetradecaene

C32H24 — CID 58454218

IUPAC6-tert-butylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2(11),3,5,7,9,12,14,16,18,20,22,24,26-tetradecaene
SMILESCC(C)(C)c1ccc2cc3c(cc2c1)-c1cc2c4ccccc4ccc2c2cccc-3c12
InChIInChI=1S/C32H24/c1-32(2,3)22-13-11-20-16-27-26-10-6-9-25-24-14-12-19-7-4-5-8-23(19)29(24)18-30(31(25)26)28(27)17-21(20)15-22/h4-18H,1-3H3
InChIKeyPMEVAZSFLYDPFO-UHFFFAOYSA-N
MW408.54 g/mol
LogP9.24
Rot. Bonds

About 6-tert-butylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2(11),3,5,7,9,12,14,16,18,20,22,24,26-tetradecaene

6-tert-butylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2(11),3,5,7,9,12,14,16,18,20,22,24,26-tetradecaene (PubChem CID 58454218) has the molecular formula C32H24 and a molecular weight of 408.54 g/mol. Its IUPAC name is 6-tert-butylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2(11),3,5,7,9,12,14,16,18,20,22,24,26-tetradecaene.

Molecular Properties

Compound Name6-tert-butylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2(11),3,5,7,9,12,14,16,18,20,22,24,26-tetradecaene
PubChem CID58454218
Molecular FormulaC32H24
Molecular Weight408.54 g/mol
Exact Mass408.19
IUPAC Name6-tert-butylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2(11),3,5,7,9,12,14,16,18,20,22,24,26-tetradecaene
SMILESCC(C)(C)c1ccc2cc3c(cc2c1)-c1cc2c4ccccc4ccc2c2cccc-3c12
InChIInChI=1S/C32H24/c1-32(2,3)22-13-11-20-16-27-26-10-6-9-25-24-14-12-19-7-4-5-8-23(19)29(24)18-30(31(25)26)28(27)17-21(20)15-22/h4-18H,1-3H3
InChIKeyPMEVAZSFLYDPFO-UHFFFAOYSA-N
XLogP9.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.54
LogP ≤ 59.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 6-tert-butylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2(11),3,5,7,9,12,14,16,18,20,22,24,26-tetradecaene with MolForge

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Related Compounds

6-naphthalen-1-ylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2(11),3,5,7,9,12,14,16,18,20,22,24,26-tetradecaene
CID 58454235
dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.037,45.038,43.023,46]hexatetraconta-1(44),2(32),3,5(27),6,8,10(24),11,13,15,17,19(46),20,22,25,28,30,33,35,37(45),38,40,42-tricosaene
CID 163204370
5,12-bis(3-tert-butylphenyl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene
CID 58479854
heptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20(25),21,23,26-tetradecaene-22-carbonitrile
CID 88894255
hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaene;hexacyclo[11.10.1.03,8.09,24.014,23.015,20]tetracosa-1,3,5,7,9(24),10,12,14(23),15,17,19,21-dodecaene;hexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16,18,20,22-dodecaene;hexacyclo[14.7.1.02,15.03,8.09,14.020,24]tetracosa-1(23),2(15),3,5,7,9,11,13,16,18,20(24),21-dodecaene;pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaene;pentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene;triphenylene
CID 159976074
23-methyl-21-thiaoctacyclo[15.13.1.02,15.05,14.06,11.018,26.020,24.027,31]hentriaconta-1,3,5(14),6,8,10,12,15,17(31),18(26),19,22,24,27,29-pentadecaene
CID 139338752
5-methyl-7-thiaheptacyclo[13.11.1.02,10.04,8.011,27.016,25.019,24]heptacosa-1(27),2(10),3,5,8,11,13,15,17,19,21,23,25-tridecaene
CID 139338731
3,8-bis(2,6-ditert-butylnaphthalen-1-yl)fluoranthene;2-(7-phenanthren-2-ylnaphthalen-2-yl)phenanthrene
CID 159989341
pentacyclo[11.6.1.02,11.05,10.016,20]icosa-1,3,5,7,9,11,13(20),16,18-nonaene-14,15-dione
CID 59171863
1-(4-tert-butylphenyl)phenanthrene
CID 160779403
7-tert-butyl-1-(6-phenanthren-1-ylnaphthalen-2-yl)pyrene
CID 59629654
4-[12-(6-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaenyl)chrysen-6-yl]hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaene
CID 59330314

Frequently Asked Questions

What is the IUPAC name of 6-tert-butylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2(11),3,5,7,9,12,14,16,18,20,22,24,26-tetradecaene?
The IUPAC name of 6-tert-butylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2(11),3,5,7,9,12,14,16,18,20,22,24,26-tetradecaene (CID 58454218) is 6-tert-butylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2(11),3,5,7,9,12,14,16,18,20,22,24,26-tetradecaene.
What is the SMILES notation for 6-tert-butylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2(11),3,5,7,9,12,14,16,18,20,22,24,26-tetradecaene?
The canonical SMILES for 6-tert-butylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2(11),3,5,7,9,12,14,16,18,20,22,24,26-tetradecaene is CC(C)(C)c1ccc2cc3c(cc2c1)-c1cc2c4ccccc4ccc2c2cccc-3c12.
What is the InChIKey of 6-tert-butylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2(11),3,5,7,9,12,14,16,18,20,22,24,26-tetradecaene?
The InChIKey is PMEVAZSFLYDPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24/c1-32(2,3)22-13-11-20-16-27-26-10-6-9-25-24-14-12-19-7-4-5-8-23(19)29(24)18-30(31(25)26)28(27)17-21(20)15-22/h4-18H,1-3H3.
What are the key properties of 6-tert-butylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2(11),3,5,7,9,12,14,16,18,20,22,24,26-tetradecaene?
6-tert-butylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2(11),3,5,7,9,12,14,16,18,20,22,24,26-tetradecaene has a molecular weight of 408.54 g/mol, XLogP of 9.24, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2(11),3,5,7,9,12,14,16,18,20,22,24,26-tetradecaene is sourced from PubChem (CID 58454218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).