3,10,17,20-tetra(pyren-4-yl)heptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene

C90H46 — CID 140722753

IUPAC3,10,17,20-tetra(pyren-4-yl)heptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene
SMILESc1cc2ccc3cccc4c(-c5ccc(-c6cc7cccc8ccc9cccc6c9c87)c6c5-c5ccc7c8c(ccc-6c58)-c5c-7c(-c6cc7cccc8ccc9cccc6c9c87)c6ccccc6c5-c5cc6cccc7ccc8cccc5c8c76)cc(c1)c2c34
InChIInChI=1S/C90H46/c1-2-24-60-59(23-1)85(73-45-57-21-5-13-49-31-35-53-17-9-27-63(73)81(53)77(49)57)89-69-41-39-67-83-65(71-43-55-19-3-11-47-29-33-51-15-7-25-61(71)79(51)75(47)55)37-38-66(72-44-56-20-4-12-48-30-34-52-16-8-26-62(72)80(52)76(48)56)84(83)68-40-42-70(88(69)87(67)68)90(89)86(60)74-46-58-22-6-14-50-32-36-54-18-10-28-64(74)82(54)78(50)58/h1-46H
InChIKeyXEXYSOBDEHKCSU-UHFFFAOYSA-N
MW1127.36 g/mol
LogP25.55
Rot. Bonds4

About 3,10,17,20-tetra(pyren-4-yl)heptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene

3,10,17,20-tetra(pyren-4-yl)heptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene (PubChem CID 140722753) has the molecular formula C90H46 and a molecular weight of 1127.36 g/mol. Its IUPAC name is 3,10,17,20-tetra(pyren-4-yl)heptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene.

Molecular Properties

Compound Name3,10,17,20-tetra(pyren-4-yl)heptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene
PubChem CID140722753
Molecular FormulaC90H46
Molecular Weight1127.36 g/mol
Exact Mass1126.36
IUPAC Name3,10,17,20-tetra(pyren-4-yl)heptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene
SMILESc1cc2ccc3cccc4c(-c5ccc(-c6cc7cccc8ccc9cccc6c9c87)c6c5-c5ccc7c8c(ccc-6c58)-c5c-7c(-c6cc7cccc8ccc9cccc6c9c87)c6ccccc6c5-c5cc6cccc7ccc8cccc5c8c76)cc(c1)c2c34
InChIInChI=1S/C90H46/c1-2-24-60-59(23-1)85(73-45-57-21-5-13-49-31-35-53-17-9-27-63(73)81(53)77(49)57)89-69-41-39-67-83-65(71-43-55-19-3-11-47-29-33-51-15-7-25-61(71)79(51)75(47)55)37-38-66(72-44-56-20-4-12-48-30-34-52-16-8-26-62(72)80(52)76(48)56)84(83)68-40-42-70(88(69)87(67)68)90(89)86(60)74-46-58-22-6-14-50-32-36-54-18-10-28-64(74)82(54)78(50)58/h1-46H
InChIKeyXEXYSOBDEHKCSU-UHFFFAOYSA-N
XLogP25.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001127.36
LogP ≤ 525.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3,10,17,20-tetra(pyren-4-yl)heptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene with MolForge

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Related Compounds

7,12-di(pyren-4-yl)benzo[k]fluoranthene
CID 123852618
1-pyren-4-ylpyrene
CID 71343129
4-(10-naphthalen-1-ylanthracen-9-yl)pyrene
CID 123502506
1-(2,3,4,5-tetranaphthalen-2-yl-6-pyren-4-ylphenyl)pyrene
CID 59993826
4-[10-(4-phenylphenyl)anthracen-9-yl]pyrene
CID 58672227
4-[10-(2-phenylphenyl)anthracen-9-yl]pyrene
CID 140784013
1,5-di(phenanthren-9-yl)pyrene
CID 155759767
4-[3-[3,5-di(pyren-4-yl)phenyl]-5-pyren-4-ylphenyl]pyrene
CID 140757115
1,6-bis(10-naphthalen-2-ylphenanthren-9-yl)pyrene
CID 170778783
3,14-bis(7-tert-butylpyren-1-yl)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 58479802
19-(4-pyren-1-ylphenyl)heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaene
CID 167412019
13-pyren-1-ylpentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene
CID 145350843

Frequently Asked Questions

What is the IUPAC name of 3,10,17,20-tetra(pyren-4-yl)heptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene?
The IUPAC name of 3,10,17,20-tetra(pyren-4-yl)heptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene (CID 140722753) is 3,10,17,20-tetra(pyren-4-yl)heptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene.
What is the SMILES notation for 3,10,17,20-tetra(pyren-4-yl)heptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene?
The canonical SMILES for 3,10,17,20-tetra(pyren-4-yl)heptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene is c1cc2ccc3cccc4c(-c5ccc(-c6cc7cccc8ccc9cccc6c9c87)c6c5-c5ccc7c8c(ccc-6c58)-c5c-7c(-c6cc7cccc8ccc9cccc6c9c87)c6ccccc6c5-c5cc6cccc7ccc8cccc5c8c76)cc(c1)c2c34.
What is the InChIKey of 3,10,17,20-tetra(pyren-4-yl)heptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene?
The InChIKey is XEXYSOBDEHKCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H46/c1-2-24-60-59(23-1)85(73-45-57-21-5-13-49-31-35-53-17-9-27-63(73)81(53)77(49)57)89-69-41-39-67-83-65(71-43-55-19-3-11-47-29-33-51-15-7-25-61(71)79(51)75(47)55)37-38-66(72-44-56-20-4-12-48-30-34-52-16-8-26-62(72)80(52)76(48)56)84(83)68-40-42-70(88(69)87(67)68)90(89)86(60)74-46-58-22-6-14-50-32-36-54-18-10-28-64(74)82(54)78(50)58/h1-46H.
What are the key properties of 3,10,17,20-tetra(pyren-4-yl)heptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene?
3,10,17,20-tetra(pyren-4-yl)heptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene has a molecular weight of 1127.36 g/mol, XLogP of 25.55, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10,17,20-tetra(pyren-4-yl)heptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene is sourced from PubChem (CID 140722753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).