5,13,19,25-tetrakis[4-[4-(4-bromophenyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]phenyl]heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17(22),18,20,23(28),24,26-dodecaene

C108H88Br4O8 — CID 134957061

IUPAC5,13,19,25-tetrakis[4-[4-(4-bromophenyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]phenyl]heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17(22),18,20,23(28),24,26-dodecaene
SMILESCOC1(c2ccc(Br)cc2)C=CC(OC)(c2ccc(-c3ccc4c(c3)C3c5ccc(-c6ccc(C7(OC)C=CC(OC)(c8ccc(Br)cc8)C=C7)cc6)cc5C4C4c5ccc(-c6ccc(C7(OC)C=CC(OC)(c8ccc(Br)cc8)C=C7)cc6)cc5C3c3ccc(-c5ccc(C6(OC)C=CC(OC)(c7ccc(Br)cc7)C=C6)cc5)cc34)cc2)C=C1
InChIInChI=1S/C108H88Br4O8/c1-113-101(49-57-105(117-5,58-50-101)81-29-37-85(109)38-30-81)77-21-9-69(10-22-77)73-17-45-89-93(65-73)97-90-46-18-74(70-11-23-78(24-12-70)102(114-2)51-59-106(118-6,60-52-102)82-31-39-86(110)40-32-82)66-94(90)98(89)100-92-48-20-75(71-13-25-79(26-14-71)103(115-3)53-61-107(119-7,62-54-103)83-33-41-87(111)42-34-83)67-95(92)99(97)91-47-19-76(68-96(91)100)72-15-27-80(28-16-72)104(116-4)55-63-108(120-8,64-56-104)84-35-43-88(112)44-36-84/h9-68,97-100H,1-8H3
InChIKeyRARPPBFQHDJGSF-UHFFFAOYSA-N
MW1833.50 g/mol
LogP26.31
Rot. Bonds20

About 5,13,19,25-tetrakis[4-[4-(4-bromophenyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]phenyl]heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17(22),18,20,23(28),24,26-dodecaene

5,13,19,25-tetrakis[4-[4-(4-bromophenyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]phenyl]heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17(22),18,20,23(28),24,26-dodecaene (PubChem CID 134957061) has the molecular formula C108H88Br4O8 and a molecular weight of 1833.50 g/mol. Its IUPAC name is 5,13,19,25-tetrakis[4-[4-(4-bromophenyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]phenyl]heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17(22),18,20,23(28),24,26-dodecaene.

Molecular Properties

Compound Name5,13,19,25-tetrakis[4-[4-(4-bromophenyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]phenyl]heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17(22),18,20,23(28),24,26-dodecaene
PubChem CID134957061
Molecular FormulaC108H88Br4O8
Molecular Weight1833.50 g/mol
Exact Mass1828.32
IUPAC Name5,13,19,25-tetrakis[4-[4-(4-bromophenyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]phenyl]heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17(22),18,20,23(28),24,26-dodecaene
SMILESCOC1(c2ccc(Br)cc2)C=CC(OC)(c2ccc(-c3ccc4c(c3)C3c5ccc(-c6ccc(C7(OC)C=CC(OC)(c8ccc(Br)cc8)C=C7)cc6)cc5C4C4c5ccc(-c6ccc(C7(OC)C=CC(OC)(c8ccc(Br)cc8)C=C7)cc6)cc5C3c3ccc(-c5ccc(C6(OC)C=CC(OC)(c7ccc(Br)cc7)C=C6)cc5)cc34)cc2)C=C1
InChIInChI=1S/C108H88Br4O8/c1-113-101(49-57-105(117-5,58-50-101)81-29-37-85(109)38-30-81)77-21-9-69(10-22-77)73-17-45-89-93(65-73)97-90-46-18-74(70-11-23-78(24-12-70)102(114-2)51-59-106(118-6,60-52-102)82-31-39-86(110)40-32-82)66-94(90)98(89)100-92-48-20-75(71-13-25-79(26-14-71)103(115-3)53-61-107(119-7,62-54-103)83-33-41-87(111)42-34-83)67-95(92)99(97)91-47-19-76(68-96(91)100)72-15-27-80(28-16-72)104(116-4)55-63-108(120-8,64-56-104)84-35-43-88(112)44-36-84/h9-68,97-100H,1-8H3
InChIKeyRARPPBFQHDJGSF-UHFFFAOYSA-N
XLogP26.31
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001833.50
LogP ≤ 526.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5,13,19,25-tetrakis[4-[4-(4-bromophenyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]phenyl]heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17(22),18,20,23(28),24,26-dodecaene with MolForge

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Related Compounds

(1S,4R)-1,4-bis(4-bromonaphthalen-1-yl)-1,4-dimethoxynaphthalene
CID 89989807
3-(4-Bromophenyl)-6-[4-[4-(4-bromophenyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]phenyl]-3,6-dimethoxycyclohexa-1,4-diene
CID 101569384
1,3,5-Tris[4-[4-(4-bromophenyl)-1,4-bis(methoxymethoxy)cyclohexyl]phenyl]benzene
CID 102200829
6-Bromo-2-naphthyl-4-vinylbenzyl ether
CID 129834494
CID 134957062
CID 134957062
6,25-Bis[4-[4-(4-bromophenyl)-1,4-bis(methoxymethoxy)cyclohexyl]phenyl]-11,20,34,39-tetrakis(2,4,6-trimethylphenyl)tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9(14),10,12,15,17(22),18,20,23,25,27(32),28,30,33,35,37,39-henicosaene
CID 135033871
(4S,4aS,10bR)-4-(4-bromophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene
CID 139091995
Benzene;5,11,17,23-tetrabromo-2,8,14,20-tetrakis(4-tert-butylphenyl)-2,8,14,20-tetramethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
CID 139119124
2-[(4-Bromophenyl)-[4-[(4-bromophenyl)-methoxy-(2,4,6-trimethylphenyl)methyl]phenyl]-methoxymethyl]-1,3,5-trimethylbenzene
CID 146167530
1,3,5-Tris[4-(4-bromophenyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]benzene
CID 146168565
3,6-Bis[4-[4-(4-bromophenyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]phenyl]-3,6-dimethoxycyclohexa-1,4-diene
CID 155930542
2,8-Dibromo-5-[4-bromo-3-(methoxymethyl)phenyl]-6,11,12-tris[3-(methoxymethyl)phenyl]tetracene
CID 10191426

Frequently Asked Questions

What is the IUPAC name of 5,13,19,25-tetrakis[4-[4-(4-bromophenyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]phenyl]heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17(22),18,20,23(28),24,26-dodecaene?
The IUPAC name of 5,13,19,25-tetrakis[4-[4-(4-bromophenyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]phenyl]heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17(22),18,20,23(28),24,26-dodecaene (CID 134957061) is 5,13,19,25-tetrakis[4-[4-(4-bromophenyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]phenyl]heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17(22),18,20,23(28),24,26-dodecaene.
What is the SMILES notation for 5,13,19,25-tetrakis[4-[4-(4-bromophenyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]phenyl]heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17(22),18,20,23(28),24,26-dodecaene?
The canonical SMILES for 5,13,19,25-tetrakis[4-[4-(4-bromophenyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]phenyl]heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17(22),18,20,23(28),24,26-dodecaene is COC1(c2ccc(Br)cc2)C=CC(OC)(c2ccc(-c3ccc4c(c3)C3c5ccc(-c6ccc(C7(OC)C=CC(OC)(c8ccc(Br)cc8)C=C7)cc6)cc5C4C4c5ccc(-c6ccc(C7(OC)C=CC(OC)(c8ccc(Br)cc8)C=C7)cc6)cc5C3c3ccc(-c5ccc(C6(OC)C=CC(OC)(c7ccc(Br)cc7)C=C6)cc5)cc34)cc2)C=C1.
What is the InChIKey of 5,13,19,25-tetrakis[4-[4-(4-bromophenyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]phenyl]heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17(22),18,20,23(28),24,26-dodecaene?
The InChIKey is RARPPBFQHDJGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H88Br4O8/c1-113-101(49-57-105(117-5,58-50-101)81-29-37-85(109)38-30-81)77-21-9-69(10-22-77)73-17-45-89-93(65-73)97-90-46-18-74(70-11-23-78(24-12-70)102(114-2)51-59-106(118-6,60-52-102)82-31-39-86(110)40-32-82)66-94(90)98(89)100-92-48-20-75(71-13-25-79(26-14-71)103(115-3)53-61-107(119-7,62-54-103)83-33-41-87(111)42-34-83)67-95(92)99(97)91-47-19-76(68-96(91)100)72-15-27-80(28-16-72)104(116-4)55-63-108(120-8,64-56-104)84-35-43-88(112)44-36-84/h9-68,97-100H,1-8H3.
What are the key properties of 5,13,19,25-tetrakis[4-[4-(4-bromophenyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]phenyl]heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17(22),18,20,23(28),24,26-dodecaene?
5,13,19,25-tetrakis[4-[4-(4-bromophenyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]phenyl]heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17(22),18,20,23(28),24,26-dodecaene has a molecular weight of 1833.50 g/mol, XLogP of 26.31, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,13,19,25-tetrakis[4-[4-(4-bromophenyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]phenyl]heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17(22),18,20,23(28),24,26-dodecaene is sourced from PubChem (CID 134957061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).