N-(6-tert-butyldibenzofuran-4-yl)-N-(2-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine

C43H33NO2 — CID 90263082

IUPACN-(6-tert-butyldibenzofuran-4-yl)-N-(2-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine
SMILESCc1ccccc1N(c1cc2oc3c4ccccc4ccc3c2c2ccccc12)c1cccc2c1oc1c(C(C)(C)C)cccc12
InChIInChI=1S/C43H33NO2/c1-26-13-5-10-21-35(26)44(36-22-12-19-32-31-18-11-20-34(43(2,3)4)41(31)46-42(32)36)37-25-38-39(30-17-9-8-16-29(30)37)33-24-23-27-14-6-7-15-28(27)40(33)45-38/h5-25H,1-4H3
InChIKeyXYYUXXKFTPQIGQ-UHFFFAOYSA-N
MW595.74 g/mol
LogP12.87
Rot. Bonds3

About N-(6-tert-butyldibenzofuran-4-yl)-N-(2-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine

N-(6-tert-butyldibenzofuran-4-yl)-N-(2-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine (PubChem CID 90263082) has the molecular formula C43H33NO2 and a molecular weight of 595.74 g/mol. Its IUPAC name is N-(6-tert-butyldibenzofuran-4-yl)-N-(2-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine.

Molecular Properties

Compound NameN-(6-tert-butyldibenzofuran-4-yl)-N-(2-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine
PubChem CID90263082
Molecular FormulaC43H33NO2
Molecular Weight595.74 g/mol
Exact Mass595.25
IUPAC NameN-(6-tert-butyldibenzofuran-4-yl)-N-(2-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine
SMILESCc1ccccc1N(c1cc2oc3c4ccccc4ccc3c2c2ccccc12)c1cccc2c1oc1c(C(C)(C)C)cccc12
InChIInChI=1S/C43H33NO2/c1-26-13-5-10-21-35(26)44(36-22-12-19-32-31-18-11-20-34(43(2,3)4)41(31)46-42(32)36)37-25-38-39(30-17-9-8-16-29(30)37)33-24-23-27-14-6-7-15-28(27)40(33)45-38/h5-25H,1-4H3
InChIKeyXYYUXXKFTPQIGQ-UHFFFAOYSA-N
XLogP12.87
TPSA29.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.74
LogP ≤ 512.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-N,20-N-bis(6-tert-butyldibenzofuran-4-yl)-9-N,20-N-bis(2-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine
CID 90263039
N-(6-tert-butyldibenzofuran-4-yl)-N-(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine
CID 90263087
9-N,15-N-bis(6-tert-butyldibenzofuran-4-yl)-9-N,15-N-bis(2-methylphenyl)-12-oxapentacyclo[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 90263285
6-tert-butyl-N-(2-methylphenyl)-N-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)dibenzofuran-4-amine
CID 90263756
9-N,20-N-bis(6-tert-butyldibenzofuran-4-yl)-9-N,20-N-bis(2-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine;9-N,20-N-bis(6-tert-butyldibenzofuran-4-yl)-9-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine;9-N,20-N-bis(6-phenyldibenzofuran-4-yl)-9-N,20-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine
CID 162223623
9-N,20-N-bis(6-tert-butyldibenzofuran-4-yl)-9-N,20-N-bis(3-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine;4-N,20-N-bis(2-methylphenyl)-4-N,20-N-bis(3-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,4-N,20-N,20-N-tetrakis(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,4-N,20-N,20-N-tetraphenyl-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;9-N,9-N,20-N,20-N-tetraphenyl-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine
CID 165041886
8-N,23-N-bis(6-tert-butyldibenzofuran-4-yl)-8-N,23-N-bis(2-methylphenyl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine
CID 155362543
5-N,10-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,10-N-bis(2-methylphenyl)naphtho[2,1-b][1]benzofuran-5,10-diamine;5-N,10-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,10-N-diphenylnaphtho[2,1-b][1]benzofuran-5,10-diamine;5-N,10-N-bis(6-phenyldibenzofuran-4-yl)-5-N,10-N-bis(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-5,10-diamine
CID 159471492
7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2-methylphenyl)pyrene-1,3-diamine
CID 122578909
9-N,15-N-bis(6-tert-butyldibenzofuran-4-yl)-9-N,15-N-bis(4-fluorophenyl)-12-oxapentacyclo[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 90263290
1-N,3-N-bis(6-tert-butyldibenzofuran-4-yl)-7-[4-(N-[7-tert-butyl-3-(N-phenylanilino)pyren-1-yl]anilino)phenyl]-1-N,3-N-bis(2-methylphenyl)pyrene-1,3-diamine
CID 148755949
CID 163469491
CID 163469491

Frequently Asked Questions

What is the IUPAC name of N-(6-tert-butyldibenzofuran-4-yl)-N-(2-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine?
The IUPAC name of N-(6-tert-butyldibenzofuran-4-yl)-N-(2-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine (CID 90263082) is N-(6-tert-butyldibenzofuran-4-yl)-N-(2-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine.
What is the SMILES notation for N-(6-tert-butyldibenzofuran-4-yl)-N-(2-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine?
The canonical SMILES for N-(6-tert-butyldibenzofuran-4-yl)-N-(2-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine is Cc1ccccc1N(c1cc2oc3c4ccccc4ccc3c2c2ccccc12)c1cccc2c1oc1c(C(C)(C)C)cccc12.
What is the InChIKey of N-(6-tert-butyldibenzofuran-4-yl)-N-(2-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine?
The InChIKey is XYYUXXKFTPQIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H33NO2/c1-26-13-5-10-21-35(26)44(36-22-12-19-32-31-18-11-20-34(43(2,3)4)41(31)46-42(32)36)37-25-38-39(30-17-9-8-16-29(30)37)33-24-23-27-14-6-7-15-28(27)40(33)45-38/h5-25H,1-4H3.
What are the key properties of N-(6-tert-butyldibenzofuran-4-yl)-N-(2-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine?
N-(6-tert-butyldibenzofuran-4-yl)-N-(2-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine has a molecular weight of 595.74 g/mol, XLogP of 12.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-tert-butyldibenzofuran-4-yl)-N-(2-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine is sourced from PubChem (CID 90263082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).