N-[4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]-N,4-diphenylaniline

C42H27NO2 — CID 167132748

IUPACN-[4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]-N,4-diphenylaniline
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4cc5c6ccccc6oc5c5c4oc4ccccc45)cc3)cc2)cc1
InChIInChI=1S/C42H27NO2/c1-3-11-28(12-4-1)29-19-23-32(24-20-29)43(31-13-5-2-6-14-31)33-25-21-30(22-26-33)36-27-37-34-15-7-9-17-38(34)44-42(37)40-35-16-8-10-18-39(35)45-41(36)40/h1-27H
InChIKeyYVCCUSWIIVPGQQ-UHFFFAOYSA-N
MW577.68 g/mol
LogP12.29
Rot. Bonds5

About N-[4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]-N,4-diphenylaniline

N-[4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]-N,4-diphenylaniline (PubChem CID 167132748) has the molecular formula C42H27NO2 and a molecular weight of 577.68 g/mol. Its IUPAC name is N-[4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]-N,4-diphenylaniline.

Molecular Properties

Compound NameN-[4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]-N,4-diphenylaniline
PubChem CID167132748
Molecular FormulaC42H27NO2
Molecular Weight577.68 g/mol
Exact Mass577.20
IUPAC NameN-[4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]-N,4-diphenylaniline
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4cc5c6ccccc6oc5c5c4oc4ccccc45)cc3)cc2)cc1
InChIInChI=1S/C42H27NO2/c1-3-11-28(12-4-1)29-19-23-32(24-20-29)43(31-13-5-2-6-14-31)33-25-21-30(22-26-33)36-27-37-34-15-7-9-17-38(34)44-42(37)40-35-16-8-10-18-39(35)45-41(36)40/h1-27H
InChIKeyYVCCUSWIIVPGQQ-UHFFFAOYSA-N
XLogP12.29
TPSA29.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.68
LogP ≤ 512.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-[4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]-N,4-diphenylaniline with MolForge

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Related Compounds

N-[4-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-11-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 157330608
N-[4-(4-dibenzofuran-2-yldibenzofuran-2-yl)phenyl]-N,4-diphenylaniline
CID 140919148
4-phenyl-N-(4-phenylphenyl)-N-[4-(10,15,26-trioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-12-yl)phenyl]aniline
CID 138650794
N,4-diphenyl-N-[4-[4-(2-phenyldibenzofuran-3-yl)phenyl]phenyl]aniline
CID 135277320
4-(6,8-diphenyldibenzofuran-2-yl)-N,N-diphenylaniline
CID 130208140
N,4-diphenyl-N-[4-(2-phenyl-[1]benzofuro[2,3-e][1,3]benzoxazol-4-yl)phenyl]aniline
CID 176851605
N-[4-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]phenyl]-N,4-diphenylaniline
CID 167132517
4-dibenzofuran-4-yl-N-phenyl-N-[4-(5-phenylnaphtho[1,2-b][1]benzofuran-10-yl)phenyl]aniline
CID 167143311
N,N-diphenyl-4-(10,15,26-trioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-12-yl)aniline
CID 138650773
4-phenyl-N-[4-[4-(2-phenyldibenzofuran-3-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 135277321
N,4-diphenyl-N-[4-(5-phenylnaphtho[1,2-b][1]benzofuran-9-yl)phenyl]aniline
CID 167143448
N,4-diphenyl-N-[4-(8-phenylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]aniline
CID 167402859

Frequently Asked Questions

What is the IUPAC name of N-[4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]-N,4-diphenylaniline?
The IUPAC name of N-[4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]-N,4-diphenylaniline (CID 167132748) is N-[4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]-N,4-diphenylaniline.
What is the SMILES notation for N-[4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]-N,4-diphenylaniline?
The canonical SMILES for N-[4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]-N,4-diphenylaniline is c1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4cc5c6ccccc6oc5c5c4oc4ccccc45)cc3)cc2)cc1.
What is the InChIKey of N-[4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]-N,4-diphenylaniline?
The InChIKey is YVCCUSWIIVPGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27NO2/c1-3-11-28(12-4-1)29-19-23-32(24-20-29)43(31-13-5-2-6-14-31)33-25-21-30(22-26-33)36-27-37-34-15-7-9-17-38(34)44-42(37)40-35-16-8-10-18-39(35)45-41(36)40/h1-27H.
What are the key properties of N-[4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]-N,4-diphenylaniline?
N-[4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]-N,4-diphenylaniline has a molecular weight of 577.68 g/mol, XLogP of 12.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]-N,4-diphenylaniline is sourced from PubChem (CID 167132748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).