9,20-dinaphthalen-1-ylhexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene;9,20-di(phenanthren-9-yl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene

C100H60 — CID 160967595

IUPAC9,20-dinaphthalen-1-ylhexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene;9,20-di(phenanthren-9-yl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene
SMILESc1ccc2c(-c3cc4c5ccccc5c5cc(-c6cccc7ccccc67)c6ccccc6c5c4c4ccccc34)cccc2c1.c1ccc2c(c1)cc(-c1cc3c4ccccc4c4cc(-c5cc6ccccc6c6ccccc56)c5ccccc5c4c3c3ccccc13)c1ccccc12
InChIInChI=1S/C54H32.C46H28/c1-3-17-35-33(15-1)29-47(39-21-7-5-19-37(35)39)49-31-51-41-23-9-10-24-42(41)52-32-50(48-30-34-16-2-4-18-36(34)38-20-6-8-22-40(38)48)44-26-12-14-28-46(44)54(52)53(51)45-27-13-11-25-43(45)49;1-3-17-31-29(13-1)15-11-25-33(31)41-27-43-35-19-5-6-20-36(35)44-28-42(34-26-12-16-30-14-2-4-18-32(30)34)38-22-8-10-24-40(38)46(44)45(43)39-23-9-7-21-37(39)41/h1-32H;1-28H
InChIKeySXVGYNBMQJMPSH-UHFFFAOYSA-N
MW1261.58 g/mol
LogP28.49
Rot. Bonds4

About 9,20-dinaphthalen-1-ylhexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene;9,20-di(phenanthren-9-yl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene

9,20-dinaphthalen-1-ylhexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene;9,20-di(phenanthren-9-yl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene (PubChem CID 160967595) has the molecular formula C100H60 and a molecular weight of 1261.58 g/mol. Its IUPAC name is 9,20-dinaphthalen-1-ylhexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene;9,20-di(phenanthren-9-yl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene.

Molecular Properties

Compound Name9,20-dinaphthalen-1-ylhexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene;9,20-di(phenanthren-9-yl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene
PubChem CID160967595
Molecular FormulaC100H60
Molecular Weight1261.58 g/mol
Exact Mass1260.47
IUPAC Name9,20-dinaphthalen-1-ylhexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene;9,20-di(phenanthren-9-yl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene
SMILESc1ccc2c(-c3cc4c5ccccc5c5cc(-c6cccc7ccccc67)c6ccccc6c5c4c4ccccc34)cccc2c1.c1ccc2c(c1)cc(-c1cc3c4ccccc4c4cc(-c5cc6ccccc6c6ccccc56)c5ccccc5c4c3c3ccccc13)c1ccccc12
InChIInChI=1S/C54H32.C46H28/c1-3-17-35-33(15-1)29-47(39-21-7-5-19-37(35)39)49-31-51-41-23-9-10-24-42(41)52-32-50(48-30-34-16-2-4-18-36(34)38-20-6-8-22-40(38)48)44-26-12-14-28-46(44)54(52)53(51)45-27-13-11-25-43(45)49;1-3-17-31-29(13-1)15-11-25-33(31)41-27-43-35-19-5-6-20-36(35)44-28-42(34-26-12-16-30-14-2-4-18-32(30)34)38-22-8-10-24-40(38)46(44)45(43)39-23-9-7-21-37(39)41/h1-32H;1-28H
InChIKeySXVGYNBMQJMPSH-UHFFFAOYSA-N
XLogP28.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001261.58
LogP ≤ 528.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 9,20-dinaphthalen-1-ylhexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene;9,20-di(phenanthren-9-yl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene with MolForge

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Related Compounds

9-naphthalen-1-ylphenanthrene
CID 20606742
9,20-di(phenanthren-9-yl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene
CID 59805302
9,14,19,23-tetranaphthalen-1-ylheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2(24),3,5(23),6,8,10,12,14,16,18,21-dodecaene
CID 59642732
6-naphthalen-1-ylbenzo[c]phenanthrene
CID 123608674
13,14,15,16-tetrafluoro-9,20-dinaphthalen-1-ylhexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12(17),13,15,19,21,23,25-tridecaene
CID 59805293
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
13,14,15,16-tetrafluoro-9,20-di(phenanthren-9-yl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12(17),13,15,19,21,23,25-tridecaene
CID 59805338
nonacyclo[20.12.0.02,15.03,12.04,33.06,11.016,21.023,28.029,34]tetratriaconta-1(22),2(15),3(12),4,6,8,10,13,16,18,20,23,25,27,29(34),30,32-heptadecaene
CID 21082984
9-naphthalen-1-yl-10-(10-phenanthren-9-ylanthracen-9-yl)anthracene
CID 140825341
9-(5-bromonaphthalen-1-yl)phenanthrene
CID 166985687
4-phenanthren-9-ylbenzo[a]anthracene
CID 59412790
1,6-bis(10-naphthalen-1-ylphenanthren-3-yl)-3,8-diphenylpyrene
CID 170778790

Frequently Asked Questions

What is the IUPAC name of 9,20-dinaphthalen-1-ylhexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene;9,20-di(phenanthren-9-yl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene?
The IUPAC name of 9,20-dinaphthalen-1-ylhexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene;9,20-di(phenanthren-9-yl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene (CID 160967595) is 9,20-dinaphthalen-1-ylhexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene;9,20-di(phenanthren-9-yl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene.
What is the SMILES notation for 9,20-dinaphthalen-1-ylhexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene;9,20-di(phenanthren-9-yl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene?
The canonical SMILES for 9,20-dinaphthalen-1-ylhexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene;9,20-di(phenanthren-9-yl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene is c1ccc2c(-c3cc4c5ccccc5c5cc(-c6cccc7ccccc67)c6ccccc6c5c4c4ccccc34)cccc2c1.c1ccc2c(c1)cc(-c1cc3c4ccccc4c4cc(-c5cc6ccccc6c6ccccc56)c5ccccc5c4c3c3ccccc13)c1ccccc12.
What is the InChIKey of 9,20-dinaphthalen-1-ylhexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene;9,20-di(phenanthren-9-yl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene?
The InChIKey is SXVGYNBMQJMPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32.C46H28/c1-3-17-35-33(15-1)29-47(39-21-7-5-19-37(35)39)49-31-51-41-23-9-10-24-42(41)52-32-50(48-30-34-16-2-4-18-36(34)38-20-6-8-22-40(38)48)44-26-12-14-28-46(44)54(52)53(51)45-27-13-11-25-43(45)49;1-3-17-31-29(13-1)15-11-25-33(31)41-27-43-35-19-5-6-20-36(35)44-28-42(34-26-12-16-30-14-2-4-18-32(30)34)38-22-8-10-24-40(38)46(44)45(43)39-23-9-7-21-37(39)41/h1-32H;1-28H.
What are the key properties of 9,20-dinaphthalen-1-ylhexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene;9,20-di(phenanthren-9-yl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene?
9,20-dinaphthalen-1-ylhexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene;9,20-di(phenanthren-9-yl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene has a molecular weight of 1261.58 g/mol, XLogP of 28.49, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9,20-dinaphthalen-1-ylhexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene;9,20-di(phenanthren-9-yl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene is sourced from PubChem (CID 160967595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).