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

C43H33NO2 — CID 90263087

IUPACN-(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
SMILESCc1ccc(N(c2cc3oc4c5ccccc5ccc4c3c3ccccc23)c2cccc3c2oc2c(C(C)(C)C)cccc23)cc1
InChIInChI=1S/C43H33NO2/c1-26-19-22-28(23-20-26)44(36-18-10-16-33-32-15-9-17-35(43(2,3)4)41(32)46-42(33)36)37-25-38-39(31-14-8-7-13-30(31)37)34-24-21-27-11-5-6-12-29(27)40(34)45-38/h5-25H,1-4H3
InChIKeyASIMLORAONWDQN-UHFFFAOYSA-N
MW595.74 g/mol
LogP12.87
Rot. Bonds3

About 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

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 (PubChem CID 90263087) 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-(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.

Molecular Properties

Compound NameN-(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
PubChem CID90263087
Molecular FormulaC43H33NO2
Molecular Weight595.74 g/mol
Exact Mass595.25
IUPAC NameN-(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
SMILESCc1ccc(N(c2cc3oc4c5ccccc5ccc4c3c3ccccc23)c2cccc3c2oc2c(C(C)(C)C)cccc23)cc1
InChIInChI=1S/C43H33NO2/c1-26-19-22-28(23-20-26)44(36-18-10-16-33-32-15-9-17-35(43(2,3)4)41(32)46-42(33)36)37-25-38-39(31-14-8-7-13-30(31)37)34-24-21-27-11-5-6-12-29(27)40(34)45-38/h5-25H,1-4H3
InChIKeyASIMLORAONWDQN-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

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
6-tert-butyl-N-(4-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 90263755
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
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
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
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
N-(6-tert-butyldibenzofuran-3-yl)-N-(3-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-decaen-9-amine;N-(6-tert-butyldibenzofuran-3-yl)-N-(4-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-decaen-9-amine;N-(6-tert-butyldibenzofuran-3-yl)-N-(2-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine
CID 159764182
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-N,25-N-bis(6-tert-butyldibenzofuran-2-yl)-6-N,25-N-diphenyl-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.07,12.018,27.019,24]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-6,25-diamine
CID 155360939
7-tert-butyl-1-N,3-N-bis(6-tert-butyldibenzofuran-4-yl)-1-N,3-N-diphenylpyrene-1,3-diamine
CID 122578935
5-N,10-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,10-N-bis(3-phenylphenyl)naphtho[2,1-b][1]benzofuran-5,10-diamine;5-N,10-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,10-N-bis(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-5,10-diamine;5-N,10-N-bis(6-methyldibenzofuran-4-yl)-5-N,10-N-diphenylnaphtho[2,1-b][1]benzofuran-5,10-diamine
CID 161217386
5-N,10-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,10-N-bis(3-phenylphenyl)naphtho[2,1-b][1]benzofuran-5,10-diamine
CID 90262797

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(N(c2cc3oc4c5ccccc5ccc4c3c3ccccc23)c2cccc3c2oc2c(C(C)(C)C)cccc23)cc1.
What is the InChIKey of 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?
The InChIKey is ASIMLORAONWDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H33NO2/c1-26-19-22-28(23-20-26)44(36-18-10-16-33-32-15-9-17-35(43(2,3)4)41(32)46-42(33)36)37-25-38-39(31-14-8-7-13-30(31)37)34-24-21-27-11-5-6-12-29(27)40(34)45-38/h5-25H,1-4H3.
What are the key properties of 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?
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 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-(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 is sourced from PubChem (CID 90263087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).