2-[4-(3,3-dimethyl-16-pentacyclo[11.9.0.02,10.04,9.017,22]docosa-1(13),2(10),4,6,8,11,17,19,21-nonaenyl)phenyl]dibenzofuran

C42H32O — CID 144512028

IUPAC2-[4-(3,3-dimethyl-16-pentacyclo[11.9.0.02,10.04,9.017,22]docosa-1(13),2(10),4,6,8,11,17,19,21-nonaenyl)phenyl]dibenzofuran
SMILESCC1(C)c2ccccc2-c2ccc3c(c21)-c1ccccc1C(c1ccc(-c2ccc4oc5ccccc5c4c2)cc1)CC3
InChIInChI=1S/C42H32O/c1-42(2)37-13-7-5-10-32(37)35-23-20-28-19-22-30(31-9-3-4-12-34(31)40(28)41(35)42)27-17-15-26(16-18-27)29-21-24-39-36(25-29)33-11-6-8-14-38(33)43-39/h3-18,20-21,23-25,30H,19,22H2,1-2H3
InChIKeyYUOUAWQYNNOYEW-UHFFFAOYSA-N
MW552.72 g/mol
LogP11.30
Rot. Bonds2

About 2-[4-(3,3-dimethyl-16-pentacyclo[11.9.0.02,10.04,9.017,22]docosa-1(13),2(10),4,6,8,11,17,19,21-nonaenyl)phenyl]dibenzofuran

2-[4-(3,3-dimethyl-16-pentacyclo[11.9.0.02,10.04,9.017,22]docosa-1(13),2(10),4,6,8,11,17,19,21-nonaenyl)phenyl]dibenzofuran (PubChem CID 144512028) has the molecular formula C42H32O and a molecular weight of 552.72 g/mol. Its IUPAC name is 2-[4-(3,3-dimethyl-16-pentacyclo[11.9.0.02,10.04,9.017,22]docosa-1(13),2(10),4,6,8,11,17,19,21-nonaenyl)phenyl]dibenzofuran.

Molecular Properties

Compound Name2-[4-(3,3-dimethyl-16-pentacyclo[11.9.0.02,10.04,9.017,22]docosa-1(13),2(10),4,6,8,11,17,19,21-nonaenyl)phenyl]dibenzofuran
PubChem CID144512028
Molecular FormulaC42H32O
Molecular Weight552.72 g/mol
Exact Mass552.25
IUPAC Name2-[4-(3,3-dimethyl-16-pentacyclo[11.9.0.02,10.04,9.017,22]docosa-1(13),2(10),4,6,8,11,17,19,21-nonaenyl)phenyl]dibenzofuran
SMILESCC1(C)c2ccccc2-c2ccc3c(c21)-c1ccccc1C(c1ccc(-c2ccc4oc5ccccc5c4c2)cc1)CC3
InChIInChI=1S/C42H32O/c1-42(2)37-13-7-5-10-32(37)35-23-20-28-19-22-30(31-9-3-4-12-34(31)40(28)41(35)42)27-17-15-26(16-18-27)29-21-24-39-36(25-29)33-11-6-8-14-38(33)43-39/h3-18,20-21,23-25,30H,19,22H2,1-2H3
InChIKeyYUOUAWQYNNOYEW-UHFFFAOYSA-N
XLogP11.30
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.72
LogP ≤ 511.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-[4-(3,3-dimethyl-16-pentacyclo[11.9.0.02,10.04,9.017,22]docosa-1(13),2(10),4,6,8,11,17,19,21-nonaenyl)phenyl]dibenzofuran with MolForge

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Related Compounds

2-[4-[4-(10,10-dimethyl-20-pentacyclo[11.9.0.03,11.04,9.014,19]docosa-1,3(11),4,6,8,12,14,16,18-nonaenyl)phenyl]phenyl]dibenzofuran
CID 144511979
2-(9,9-dimethylfluoren-2-yl)dibenzofuran
CID 122548566
2-[3,10-bis(9,9-dimethylfluoren-2-yl)anthracen-9-yl]dibenzofuran
CID 59194951
2-[10-(9,9-dimethylfluoren-2-yl)-3-phenylanthracen-9-yl]dibenzofuran
CID 59196306
2-[10-(11,11-dimethylbenzo[a]fluoren-5-yl)anthracen-9-yl]dibenzofuran
CID 164758476
4-(4-dibenzofuran-2-ylphenyl)-N,N-bis[4-(9,9-dimethylfluoren-2-yl)phenyl]aniline
CID 67964226
N-(4-dibenzofuran-2-ylphenyl)-N-[4-(9,9-dimethylfluoren-4-yl)phenyl]-9,9-dimethylfluoren-2-amine
CID 118146115
6-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 122427406
2-[10-(9,9-dimethylfluoren-4-yl)-3-phenylanthracen-9-yl]dibenzofuran
CID 59195200
2-dibenzofuran-1-yl-4-dibenzofuran-2-yl-6-[8-[4-(9,9-dimethylfluoren-1-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 166002678
2-dibenzofuran-2-yl-N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-[2-(9,9-dimethylfluoren-4-yl)phenyl]aniline
CID 170143174
2-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]dibenzofuran
CID 59195828

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,3-dimethyl-16-pentacyclo[11.9.0.02,10.04,9.017,22]docosa-1(13),2(10),4,6,8,11,17,19,21-nonaenyl)phenyl]dibenzofuran?
The IUPAC name of 2-[4-(3,3-dimethyl-16-pentacyclo[11.9.0.02,10.04,9.017,22]docosa-1(13),2(10),4,6,8,11,17,19,21-nonaenyl)phenyl]dibenzofuran (CID 144512028) is 2-[4-(3,3-dimethyl-16-pentacyclo[11.9.0.02,10.04,9.017,22]docosa-1(13),2(10),4,6,8,11,17,19,21-nonaenyl)phenyl]dibenzofuran.
What is the SMILES notation for 2-[4-(3,3-dimethyl-16-pentacyclo[11.9.0.02,10.04,9.017,22]docosa-1(13),2(10),4,6,8,11,17,19,21-nonaenyl)phenyl]dibenzofuran?
The canonical SMILES for 2-[4-(3,3-dimethyl-16-pentacyclo[11.9.0.02,10.04,9.017,22]docosa-1(13),2(10),4,6,8,11,17,19,21-nonaenyl)phenyl]dibenzofuran is CC1(C)c2ccccc2-c2ccc3c(c21)-c1ccccc1C(c1ccc(-c2ccc4oc5ccccc5c4c2)cc1)CC3.
What is the InChIKey of 2-[4-(3,3-dimethyl-16-pentacyclo[11.9.0.02,10.04,9.017,22]docosa-1(13),2(10),4,6,8,11,17,19,21-nonaenyl)phenyl]dibenzofuran?
The InChIKey is YUOUAWQYNNOYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32O/c1-42(2)37-13-7-5-10-32(37)35-23-20-28-19-22-30(31-9-3-4-12-34(31)40(28)41(35)42)27-17-15-26(16-18-27)29-21-24-39-36(25-29)33-11-6-8-14-38(33)43-39/h3-18,20-21,23-25,30H,19,22H2,1-2H3.
What are the key properties of 2-[4-(3,3-dimethyl-16-pentacyclo[11.9.0.02,10.04,9.017,22]docosa-1(13),2(10),4,6,8,11,17,19,21-nonaenyl)phenyl]dibenzofuran?
2-[4-(3,3-dimethyl-16-pentacyclo[11.9.0.02,10.04,9.017,22]docosa-1(13),2(10),4,6,8,11,17,19,21-nonaenyl)phenyl]dibenzofuran has a molecular weight of 552.72 g/mol, XLogP of 11.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,3-dimethyl-16-pentacyclo[11.9.0.02,10.04,9.017,22]docosa-1(13),2(10),4,6,8,11,17,19,21-nonaenyl)phenyl]dibenzofuran is sourced from PubChem (CID 144512028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).