3,14-dinaphthalen-2-yl-7,10-di(pyren-2-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

C80H44 — CID 58479818

IUPAC3,14-dinaphthalen-2-yl-7,10-di(pyren-2-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
SMILESc1ccc2cc(-c3c4c(c(-c5ccc6ccccc6c5)c5cc6c(-c7cc8ccc9cccc%10ccc(c7)c8c9%10)ccc(-c7cc8ccc9cccc%10ccc(c7)c8c9%10)c6cc35)-c3cc5ccccc5c5cccc-4c35)ccc2c1
InChIInChI=1S/C80H44/c1-3-12-51-36-58(28-22-45(51)10-1)76-69-43-67-63(60-38-54-30-24-47-15-7-16-48-25-31-55(39-60)74(54)72(47)48)34-35-64(61-40-56-32-26-49-17-8-18-50-27-33-57(41-61)75(56)73(49)50)68(67)44-70(69)77(59-29-23-46-11-2-4-13-52(46)37-59)80-71-42-53-14-5-6-19-62(53)65-20-9-21-66(78(65)71)79(76)80/h1-44H
InChIKeyUODSSTTWGABCMB-UHFFFAOYSA-N
MW1005.23 g/mol
LogP22.72
Rot. Bonds4

About 3,14-dinaphthalen-2-yl-7,10-di(pyren-2-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

3,14-dinaphthalen-2-yl-7,10-di(pyren-2-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 (PubChem CID 58479818) has the molecular formula C80H44 and a molecular weight of 1005.23 g/mol. Its IUPAC name is 3,14-dinaphthalen-2-yl-7,10-di(pyren-2-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.

Molecular Properties

Compound Name3,14-dinaphthalen-2-yl-7,10-di(pyren-2-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
PubChem CID58479818
Molecular FormulaC80H44
Molecular Weight1005.23 g/mol
Exact Mass1004.34
IUPAC Name3,14-dinaphthalen-2-yl-7,10-di(pyren-2-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
SMILESc1ccc2cc(-c3c4c(c(-c5ccc6ccccc6c5)c5cc6c(-c7cc8ccc9cccc%10ccc(c7)c8c9%10)ccc(-c7cc8ccc9cccc%10ccc(c7)c8c9%10)c6cc35)-c3cc5ccccc5c5cccc-4c35)ccc2c1
InChIInChI=1S/C80H44/c1-3-12-51-36-58(28-22-45(51)10-1)76-69-43-67-63(60-38-54-30-24-47-15-7-16-48-25-31-55(39-60)74(54)72(47)48)34-35-64(61-40-56-32-26-49-17-8-18-50-27-33-57(41-61)75(56)73(49)50)68(67)44-70(69)77(59-29-23-46-11-2-4-13-52(46)37-59)80-71-42-53-14-5-6-19-62(53)65-20-9-21-66(78(65)71)79(76)80/h1-44H
InChIKeyUODSSTTWGABCMB-UHFFFAOYSA-N
XLogP22.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001005.23
LogP ≤ 522.72
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'}

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Related Compounds

3,7,12-trinaphthalen-2-ylbenzo[k]fluoranthene
CID 58988846
5,12-di(pyren-2-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 58479702
20-(3-naphthalen-2-ylphenyl)-17-phenylpentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaene
CID 166019815
3-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-7,12-diphenylbenzo[k]fluoranthene
CID 58988736
3,26-bis(4-phenylphenyl)undecacyclo[36.3.1.02,27.04,25.06,23.07,16.09,14.017,22.028,41.031,40.034,39]dotetraconta-1(42),2,4(25),5,7,9,11,13,15,17,19,21,23,26,28(41),29,31(40),32,34(39),35,37-henicosaene
CID 123212258
3,14-di(phenanthren-9-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 58479839
19-naphthalen-1-yl-15,22-diphenylhexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16(21),17,19,22-dodecaene
CID 58309805
3,10-dinaphthalen-2-yl-6,7-diphenyloctacyclo[13.12.2.116,20.02,11.04,9.012,28.025,29.024,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20(30),21,23,25(29),26-pentadecaene
CID 59642479
1-(2,3,4,5-tetranaphthalen-2-yl-6-pyren-4-ylphenyl)pyrene
CID 59993826
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-naphthalen-2-ylhexacyclo[14.7.1.02,15.03,8.09,14.020,24]tetracosa-1(23),2(15),3,5,7,9,11,13,16(24),17,19,21-dodecaene
CID 140710714
3-(4-naphthalen-2-ylphenyl)-7,12-diphenylbenzo[k]fluoranthene
CID 140717774

Frequently Asked Questions

What is the IUPAC name of 3,14-dinaphthalen-2-yl-7,10-di(pyren-2-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?
The IUPAC name of 3,14-dinaphthalen-2-yl-7,10-di(pyren-2-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 58479818) is 3,14-dinaphthalen-2-yl-7,10-di(pyren-2-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.
What is the SMILES notation for 3,14-dinaphthalen-2-yl-7,10-di(pyren-2-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?
The canonical SMILES for 3,14-dinaphthalen-2-yl-7,10-di(pyren-2-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 is c1ccc2cc(-c3c4c(c(-c5ccc6ccccc6c5)c5cc6c(-c7cc8ccc9cccc%10ccc(c7)c8c9%10)ccc(-c7cc8ccc9cccc%10ccc(c7)c8c9%10)c6cc35)-c3cc5ccccc5c5cccc-4c35)ccc2c1.
What is the InChIKey of 3,14-dinaphthalen-2-yl-7,10-di(pyren-2-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?
The InChIKey is UODSSTTWGABCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H44/c1-3-12-51-36-58(28-22-45(51)10-1)76-69-43-67-63(60-38-54-30-24-47-15-7-16-48-25-31-55(39-60)74(54)72(47)48)34-35-64(61-40-56-32-26-49-17-8-18-50-27-33-57(41-61)75(56)73(49)50)68(67)44-70(69)77(59-29-23-46-11-2-4-13-52(46)37-59)80-71-42-53-14-5-6-19-62(53)65-20-9-21-66(78(65)71)79(76)80/h1-44H.
What are the key properties of 3,14-dinaphthalen-2-yl-7,10-di(pyren-2-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?
3,14-dinaphthalen-2-yl-7,10-di(pyren-2-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 has a molecular weight of 1005.23 g/mol, XLogP of 22.72, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,14-dinaphthalen-2-yl-7,10-di(pyren-2-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 is sourced from PubChem (CID 58479818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).