7-bromo-10,10-dimethyl-14,21-dinaphthalen-1-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene

C43H29Br — CID 87380668

IUPAC7-bromo-10,10-dimethyl-14,21-dinaphthalen-1-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene
SMILESCC1(C)c2cc(Br)ccc2-c2cc3c(-c4cccc5ccccc45)c4ccccc4c(-c4cccc5ccccc45)c3cc21
InChIInChI=1S/C43H29Br/c1-43(2)39-23-28(44)21-22-31(39)36-24-37-38(25-40(36)43)42(33-20-10-14-27-12-4-6-16-30(27)33)35-18-8-7-17-34(35)41(37)32-19-9-13-26-11-3-5-15-29(26)32/h3-25H,1-2H3
InChIKeyNTSLAYJKQWKQBW-UHFFFAOYSA-N
MW625.61 g/mol
LogP12.70
Rot. Bonds2

About 7-bromo-10,10-dimethyl-14,21-dinaphthalen-1-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene

7-bromo-10,10-dimethyl-14,21-dinaphthalen-1-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene (PubChem CID 87380668) has the molecular formula C43H29Br and a molecular weight of 625.61 g/mol. Its IUPAC name is 7-bromo-10,10-dimethyl-14,21-dinaphthalen-1-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene.

Molecular Properties

Compound Name7-bromo-10,10-dimethyl-14,21-dinaphthalen-1-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene
PubChem CID87380668
Molecular FormulaC43H29Br
Molecular Weight625.61 g/mol
Exact Mass624.15
IUPAC Name7-bromo-10,10-dimethyl-14,21-dinaphthalen-1-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene
SMILESCC1(C)c2cc(Br)ccc2-c2cc3c(-c4cccc5ccccc45)c4ccccc4c(-c4cccc5ccccc45)c3cc21
InChIInChI=1S/C43H29Br/c1-43(2)39-23-28(44)21-22-31(39)36-24-37-38(25-40(36)43)42(33-20-10-14-27-12-4-6-16-30(27)33)35-18-8-7-17-34(35)41(37)32-19-9-13-26-11-3-5-15-29(26)32/h3-25H,1-2H3
InChIKeyNTSLAYJKQWKQBW-UHFFFAOYSA-N
XLogP12.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.61
LogP ≤ 512.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 7-bromo-10,10-dimethyl-14,21-dinaphthalen-1-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene with MolForge

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Related Compounds

21-fluoranthen-3-yl-10,10-dimethyl-14-naphthalen-1-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene
CID 58175326
20,20-dimethyl-13-(10-naphthalen-1-ylanthracen-9-yl)nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24,26,28,30,32,34,36-octadecaene
CID 123774656
20,20-dimethyl-13,27-bis(10-naphthalen-1-ylanthracen-9-yl)nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaene
CID 123980454
14,21-bis(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-17-naphthalen-1-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 58175465
9-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-10-(10-naphthalen-1-ylanthracen-9-yl)anthracene
CID 20822239
3-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]-11,11-dimethylbenzo[b]fluorene
CID 159143785
14,21-bis(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-17-(2-naphthalen-1-ylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 58175514
14,21-di(fluoranthen-3-yl)-10,10-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;10,10-dimethyl-14,21-dinaphthalen-1-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;10,10-dimethyl-14,21-di(perylen-3-yl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;10,10-dimethyl-14,21-di(pyren-4-yl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene
CID 159006678
9-(9,9-dimethylfluoren-2-yl)-10-naphthalen-1-ylanthracene;9-(9,9-dimethylfluoren-2-yl)-10-phenylanthracene;9,10-diphenylanthracene
CID 159887994
8,8,13,13-tetramethyl-5,16-bis(10-naphthalen-1-ylanthracen-9-yl)hexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2(7),3,5,9,11,14(19),15,17,20(24),21-undecaene
CID 59182479
9-bromo-7,7-dimethylbenzo[a]phenalene
CID 118532943
17-bromo-10,10-dimethyl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 58175387

Frequently Asked Questions

What is the IUPAC name of 7-bromo-10,10-dimethyl-14,21-dinaphthalen-1-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene?
The IUPAC name of 7-bromo-10,10-dimethyl-14,21-dinaphthalen-1-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene (CID 87380668) is 7-bromo-10,10-dimethyl-14,21-dinaphthalen-1-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene.
What is the SMILES notation for 7-bromo-10,10-dimethyl-14,21-dinaphthalen-1-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene?
The canonical SMILES for 7-bromo-10,10-dimethyl-14,21-dinaphthalen-1-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene is CC1(C)c2cc(Br)ccc2-c2cc3c(-c4cccc5ccccc45)c4ccccc4c(-c4cccc5ccccc45)c3cc21.
What is the InChIKey of 7-bromo-10,10-dimethyl-14,21-dinaphthalen-1-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene?
The InChIKey is NTSLAYJKQWKQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H29Br/c1-43(2)39-23-28(44)21-22-31(39)36-24-37-38(25-40(36)43)42(33-20-10-14-27-12-4-6-16-30(27)33)35-18-8-7-17-34(35)41(37)32-19-9-13-26-11-3-5-15-29(26)32/h3-25H,1-2H3.
What are the key properties of 7-bromo-10,10-dimethyl-14,21-dinaphthalen-1-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene?
7-bromo-10,10-dimethyl-14,21-dinaphthalen-1-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene has a molecular weight of 625.61 g/mol, XLogP of 12.70, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-10,10-dimethyl-14,21-dinaphthalen-1-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene is sourced from PubChem (CID 87380668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).