2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline;6,12-dinaphthalen-2-ylchrysene

C80H56N2 — CID 160803999

IUPAC2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline;6,12-dinaphthalen-2-ylchrysene
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4ccc5ccc(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)nc5c4n3)cc21.c1ccc2cc(-c3cc4c5ccccc5c(-c5ccc6ccccc6c5)cc4c4ccccc34)ccc2c1
InChIInChI=1S/C42H32N2.C38H24/c1-41(2)33-11-7-5-9-29(33)31-19-15-27(23-35(31)41)37-21-17-25-13-14-26-18-22-38(44-40(26)39(25)43-37)28-16-20-32-30-10-6-8-12-34(30)42(3,4)36(32)24-28;1-3-11-27-21-29(19-17-25(27)9-1)35-23-37-34-16-8-6-14-32(34)36(24-38(37)33-15-7-5-13-31(33)35)30-20-18-26-10-2-4-12-28(26)22-30/h5-24H,1-4H3;1-24H
InChIKeySDLIYXHMNGIUFO-UHFFFAOYSA-N
MW1045.34 g/mol
LogP21.52
Rot. Bonds4

About 2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline;6,12-dinaphthalen-2-ylchrysene

2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline;6,12-dinaphthalen-2-ylchrysene (PubChem CID 160803999) has the molecular formula C80H56N2 and a molecular weight of 1045.34 g/mol. Its IUPAC name is 2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline;6,12-dinaphthalen-2-ylchrysene.

Molecular Properties

Compound Name2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline;6,12-dinaphthalen-2-ylchrysene
PubChem CID160803999
Molecular FormulaC80H56N2
Molecular Weight1045.34 g/mol
Exact Mass1044.44
IUPAC Name2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline;6,12-dinaphthalen-2-ylchrysene
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4ccc5ccc(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)nc5c4n3)cc21.c1ccc2cc(-c3cc4c5ccccc5c(-c5ccc6ccccc6c5)cc4c4ccccc34)ccc2c1
InChIInChI=1S/C42H32N2.C38H24/c1-41(2)33-11-7-5-9-29(33)31-19-15-27(23-35(31)41)37-21-17-25-13-14-26-18-22-38(44-40(26)39(25)43-37)28-16-20-32-30-10-6-8-12-34(30)42(3,4)36(32)24-28;1-3-11-27-21-29(19-17-25(27)9-1)35-23-37-34-16-8-6-14-32(34)36(24-38(37)33-15-7-5-13-31(33)35)30-20-18-26-10-2-4-12-28(26)22-30/h5-24H,1-4H3;1-24H
InChIKeySDLIYXHMNGIUFO-UHFFFAOYSA-N
XLogP21.52
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001045.34
LogP ≤ 521.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(9,9-dimethylfluoren-2-yl)-6,12-dinaphthalen-2-ylchrysene
CID 58511730
2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline
CID 59297216
2-[3-(9,9-dimethylfluoren-2-yl)phenyl]-9-[3-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]-1,10-phenanthroline
CID 134167658
2-(9,9-dimethylfluoren-2-yl)-6-naphthalen-2-ylpyridine
CID 175358146
21-[7-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]naphthalen-2-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 58569373
2,6-bis(9,9-dimethylfluoren-2-yl)-4-(4-quinolin-2-ylphenyl)benzo[h]quinoline
CID 70958731
9-(9,9-dimethylfluoren-2-yl)-10-(10-naphthalen-2-ylanthracen-9-yl)anthracene
CID 20822332
9-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-10-naphthalen-2-ylanthracene
CID 20822253
2-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-9-phenyl-1,10-phenanthroline
CID 118260924
9-[7-[5-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]naphthalen-2-yl]phenanthrene
CID 58569626
6,12-bis(9,9-dimethylfluoren-3-yl)-3-naphthalen-2-ylchrysene
CID 58511674
9-(9,9-dimethylfluoren-2-yl)-12,12-dimethyl-15-(6-naphthalen-2-ylnaphthalen-2-yl)pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 58151602

Frequently Asked Questions

What is the IUPAC name of 2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline;6,12-dinaphthalen-2-ylchrysene?
The IUPAC name of 2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline;6,12-dinaphthalen-2-ylchrysene (CID 160803999) is 2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline;6,12-dinaphthalen-2-ylchrysene.
What is the SMILES notation for 2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline;6,12-dinaphthalen-2-ylchrysene?
The canonical SMILES for 2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline;6,12-dinaphthalen-2-ylchrysene is CC1(C)c2ccccc2-c2ccc(-c3ccc4ccc5ccc(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)nc5c4n3)cc21.c1ccc2cc(-c3cc4c5ccccc5c(-c5ccc6ccccc6c5)cc4c4ccccc34)ccc2c1.
What is the InChIKey of 2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline;6,12-dinaphthalen-2-ylchrysene?
The InChIKey is SDLIYXHMNGIUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32N2.C38H24/c1-41(2)33-11-7-5-9-29(33)31-19-15-27(23-35(31)41)37-21-17-25-13-14-26-18-22-38(44-40(26)39(25)43-37)28-16-20-32-30-10-6-8-12-34(30)42(3,4)36(32)24-28;1-3-11-27-21-29(19-17-25(27)9-1)35-23-37-34-16-8-6-14-32(34)36(24-38(37)33-15-7-5-13-31(33)35)30-20-18-26-10-2-4-12-28(26)22-30/h5-24H,1-4H3;1-24H.
What are the key properties of 2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline;6,12-dinaphthalen-2-ylchrysene?
2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline;6,12-dinaphthalen-2-ylchrysene has a molecular weight of 1045.34 g/mol, XLogP of 21.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline;6,12-dinaphthalen-2-ylchrysene is sourced from PubChem (CID 160803999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).