N-(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-N-(3-methylphenyl)dibenzofuran-4-amine

C42H31NO — CID 90140402

IUPACN-(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-N-(3-methylphenyl)dibenzofuran-4-amine
SMILESCc1cccc(N(c2cc3c(c4ccccc24)-c2ccc4ccccc4c2C3(C)C)c2cccc3c2oc2ccccc23)c1
InChIInChI=1S/C42H31NO/c1-26-12-10-14-28(24-26)43(36-20-11-19-33-31-17-8-9-21-38(31)44-41(33)36)37-25-35-39(32-18-7-6-16-30(32)37)34-23-22-27-13-4-5-15-29(27)40(34)42(35,2)3/h4-25H,1-3H3
InChIKeyWREWEUBAYVSYLG-UHFFFAOYSA-N
MW565.72 g/mol
LogP11.98
Rot. Bonds3

About N-(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-N-(3-methylphenyl)dibenzofuran-4-amine

N-(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-N-(3-methylphenyl)dibenzofuran-4-amine (PubChem CID 90140402) has the molecular formula C42H31NO and a molecular weight of 565.72 g/mol. Its IUPAC name is N-(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-N-(3-methylphenyl)dibenzofuran-4-amine.

Molecular Properties

Compound NameN-(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-N-(3-methylphenyl)dibenzofuran-4-amine
PubChem CID90140402
Molecular FormulaC42H31NO
Molecular Weight565.72 g/mol
Exact Mass565.24
IUPAC NameN-(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-N-(3-methylphenyl)dibenzofuran-4-amine
SMILESCc1cccc(N(c2cc3c(c4ccccc24)-c2ccc4ccccc4c2C3(C)C)c2cccc3c2oc2ccccc23)c1
InChIInChI=1S/C42H31NO/c1-26-12-10-14-28(24-26)43(36-20-11-19-33-31-17-8-9-21-38(31)44-41(33)36)37-25-35-39(32-18-7-6-16-30(32)37)34-23-22-27-13-4-5-15-29(27)40(34)42(35,2)3/h4-25H,1-3H3
InChIKeyWREWEUBAYVSYLG-UHFFFAOYSA-N
XLogP11.98
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.72
LogP ≤ 511.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N-(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-N-(3-methylphenyl)dibenzofuran-4-amine with MolForge

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Related Compounds

N-(25,25-dimethyl-22-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)-N-(12,12-dimethyl-7-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaenyl)dibenzofuran-4-amine
CID 121431509
N-(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-N,6-diphenyldibenzofuran-4-amine
CID 90140411
4-[[9-(4-cyano-N-dibenzofuran-4-ylanilino)-12,12-dimethyl-17-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaenyl]-dibenzofuran-4-ylamino]benzonitrile
CID 90142430
9-N,17-N-di(dibenzofuran-4-yl)-12,12-dimethyl-9-N,17-N-bis[4-(trifluoromethyl)phenyl]pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene-9,17-diamine
CID 90142431
9-N',15-N'-di(dibenzofuran-4-yl)-9-N',15-N'-bis(3-methylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9',15'-diamine
CID 137493854
N-(25,25-dimethyl-22-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)-N-(12,12-dimethyl-17-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaenyl)dibenzofuran-4-amine
CID 121431567
9-N',17-N'-di(dibenzofuran-4-yl)-9-N',17-N'-bis(2-methylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene]-9',17'-diamine;9-N',17-N'-di(dibenzofuran-4-yl)-9-N',17-N'-bis(3-methylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene]-9',17'-diamine;9-N',17-N'-di(dibenzofuran-4-yl)-9-N',17-N'-bis(4-methylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene]-9',17'-diamine
CID 159414247
N-(12,12-dimethyl-17-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaenyl)-N-(3-phenylphenyl)dibenzofuran-4-amine
CID 90140396
N-(25,25-dimethyl-22-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)-N-phenyldibenzofuran-4-amine
CID 121431505
5-N,9-N-bis(3-methylphenyl)-5-N,9-N-bis(naphtho[2,1-b][1]benzofuran-8-yl)-7,7-diphenylbenzo[c]fluorene-5,9-diamine
CID 126550480
9-N,18-N-di(dibenzofuran-4-yl)-12,12,15,15-tetramethyl-9-N,18-N-bis(4-trimethylsilylphenyl)hexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaene-9,18-diamine
CID 140758762
7,7-dimethyl-5-N,9-N-bis(naphtho[1,2-b][1]benzofuran-10-yl)-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine
CID 126550503

Frequently Asked Questions

What is the IUPAC name of N-(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-N-(3-methylphenyl)dibenzofuran-4-amine?
The IUPAC name of N-(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-N-(3-methylphenyl)dibenzofuran-4-amine (CID 90140402) is N-(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-N-(3-methylphenyl)dibenzofuran-4-amine.
What is the SMILES notation for N-(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-N-(3-methylphenyl)dibenzofuran-4-amine?
The canonical SMILES for N-(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-N-(3-methylphenyl)dibenzofuran-4-amine is Cc1cccc(N(c2cc3c(c4ccccc24)-c2ccc4ccccc4c2C3(C)C)c2cccc3c2oc2ccccc23)c1.
What is the InChIKey of N-(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-N-(3-methylphenyl)dibenzofuran-4-amine?
The InChIKey is WREWEUBAYVSYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H31NO/c1-26-12-10-14-28(24-26)43(36-20-11-19-33-31-17-8-9-21-38(31)44-41(33)36)37-25-35-39(32-18-7-6-16-30(32)37)34-23-22-27-13-4-5-15-29(27)40(34)42(35,2)3/h4-25H,1-3H3.
What are the key properties of N-(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-N-(3-methylphenyl)dibenzofuran-4-amine?
N-(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-N-(3-methylphenyl)dibenzofuran-4-amine has a molecular weight of 565.72 g/mol, XLogP of 11.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-N-(3-methylphenyl)dibenzofuran-4-amine is sourced from PubChem (CID 90140402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).