9-N,15-N-di(dibenzofuran-4-yl)-9-N-(3,5-dimethylcyclohexa-1,5-dien-1-yl)-15-N-(3,5-dimethylphenyl)-12-thiapentacyclo[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

C60H44N2O2S — CID 144658748

IUPAC9-N,15-N-di(dibenzofuran-4-yl)-9-N-(3,5-dimethylcyclohexa-1,5-dien-1-yl)-15-N-(3,5-dimethylphenyl)-12-thiapentacyclo[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
SMILESCC1=CC(N(c2cc3sc4cc(N(c5cc(C)cc(C)c5)c5cccc6c5oc5ccccc56)c5ccccc5c4c3c3ccccc23)c2cccc3c2oc2ccccc23)=CC(C)C1
InChIInChI=1S/C60H44N2O2S/c1-35-27-36(2)30-39(29-35)61(49-23-13-21-47-43-17-9-11-25-53(43)63-59(47)49)51-33-55-57(45-19-7-5-15-41(45)51)58-46-20-8-6-16-42(46)52(34-56(58)65-55)62(40-31-37(3)28-38(4)32-40)50-24-14-22-48-44-18-10-12-26-54(44)64-60(48)50/h5-27,29-34,37H,28H2,1-4H3
InChIKeyPBCMTHFCVQSXFE-UHFFFAOYSA-N
MW857.09 g/mol
LogP18.25
Rot. Bonds6

About 9-N,15-N-di(dibenzofuran-4-yl)-9-N-(3,5-dimethylcyclohexa-1,5-dien-1-yl)-15-N-(3,5-dimethylphenyl)-12-thiapentacyclo[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

9-N,15-N-di(dibenzofuran-4-yl)-9-N-(3,5-dimethylcyclohexa-1,5-dien-1-yl)-15-N-(3,5-dimethylphenyl)-12-thiapentacyclo[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 (PubChem CID 144658748) has the molecular formula C60H44N2O2S and a molecular weight of 857.09 g/mol. Its IUPAC name is 9-N,15-N-di(dibenzofuran-4-yl)-9-N-(3,5-dimethylcyclohexa-1,5-dien-1-yl)-15-N-(3,5-dimethylphenyl)-12-thiapentacyclo[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.

Molecular Properties

Compound Name9-N,15-N-di(dibenzofuran-4-yl)-9-N-(3,5-dimethylcyclohexa-1,5-dien-1-yl)-15-N-(3,5-dimethylphenyl)-12-thiapentacyclo[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
PubChem CID144658748
Molecular FormulaC60H44N2O2S
Molecular Weight857.09 g/mol
Exact Mass856.31
IUPAC Name9-N,15-N-di(dibenzofuran-4-yl)-9-N-(3,5-dimethylcyclohexa-1,5-dien-1-yl)-15-N-(3,5-dimethylphenyl)-12-thiapentacyclo[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
SMILESCC1=CC(N(c2cc3sc4cc(N(c5cc(C)cc(C)c5)c5cccc6c5oc5ccccc56)c5ccccc5c4c3c3ccccc23)c2cccc3c2oc2ccccc23)=CC(C)C1
InChIInChI=1S/C60H44N2O2S/c1-35-27-36(2)30-39(29-35)61(49-23-13-21-47-43-17-9-11-25-53(43)63-59(47)49)51-33-55-57(45-19-7-5-15-41(45)51)58-46-20-8-6-16-42(46)52(34-56(58)65-55)62(40-31-37(3)28-38(4)32-40)50-24-14-22-48-44-18-10-12-26-54(44)64-60(48)50/h5-27,29-34,37H,28H2,1-4H3
InChIKeyPBCMTHFCVQSXFE-UHFFFAOYSA-N
XLogP18.25
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.09
LogP ≤ 518.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-N,15-N-di(dibenzofuran-4-yl)-9-N-(3,5-dimethylcyclohexa-1,5-dien-1-yl)-15-N-(3,5-dimethylphenyl)-12-thiapentacyclo[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 with MolForge

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Related Compounds

9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(2,5-dimethylphenyl)-12-thiapentacyclo[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 90263808
9-N,15-N-bis(4-cyclohexylphenyl)-9-N,15-N-di(dibenzofuran-4-yl)-12-thiapentacyclo[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;9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(3,4-dimethylphenyl)-12-thiapentacyclo[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;9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(3,5-dimethylphenyl)-12-thiapentacyclo[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;9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(4-propan-2-ylphenyl)-12-thiapentacyclo[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 161130692
N-(4-propan-2-ylphenyl)-N-(13-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-10-yl)dibenzofuran-4-amine
CID 154600454
N-(3,5-dimethylphenyl)-N-pyren-1-yldibenzofuran-4-amine
CID 58461843
N-(2-methylphenyl)-N-(13-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaen-26-yl)dibenzofuran-4-amine
CID 154600225
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)-N-(4-trimethylsilylphenyl)dibenzofuran-4-amine
CID 90263753
2-N,2-N,7-N,7-N-tetra(dibenzofuran-4-yl)pyrene-2,7-diamine
CID 123258916
N,N-di(dibenzofuran-4-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine
CID 165024486
N-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-N-triphenylen-2-yldibenzofuran-4-amine
CID 146494934
4-N,20-N-di(dibenzofuran-4-yl)-4-N,20-N-bis(2,5-dimethylphenyl)-12-thiapentacyclo[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,20-N-di(dibenzofuran-4-yl)-4-N,20-N-bis(2-phenylphenyl)-12-thiapentacyclo[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,20-N-di(dibenzofuran-4-yl)-4-N,20-N-bis(3-phenylphenyl)-12-thiapentacyclo[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,15-N,15-N-tetraphenyl-12-thiapentacyclo[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 159147533
N-(4-methylphenyl)-N-naphtho[2,1-b][1]benzothiol-9-yldibenzofuran-4-amine
CID 90263564
6-N,12-N-bis(8-methyldibenzofuran-2-yl)-6-N,12-N-diphenylchrysene-6,12-diamine;6-N,12-N-bis(8-methyldibenzothiophen-2-yl)-6-N,12-N-diphenylchrysene-6,12-diamine;6-N,12-N-bis(4-methylphenyl)-6-N,12-N-diphenylchrysene-6,12-diamine;6-N,12-N-di(dibenzofuran-4-yl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine
CID 161152265

Frequently Asked Questions

What is the IUPAC name of 9-N,15-N-di(dibenzofuran-4-yl)-9-N-(3,5-dimethylcyclohexa-1,5-dien-1-yl)-15-N-(3,5-dimethylphenyl)-12-thiapentacyclo[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?
The IUPAC name of 9-N,15-N-di(dibenzofuran-4-yl)-9-N-(3,5-dimethylcyclohexa-1,5-dien-1-yl)-15-N-(3,5-dimethylphenyl)-12-thiapentacyclo[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 144658748) is 9-N,15-N-di(dibenzofuran-4-yl)-9-N-(3,5-dimethylcyclohexa-1,5-dien-1-yl)-15-N-(3,5-dimethylphenyl)-12-thiapentacyclo[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.
What is the SMILES notation for 9-N,15-N-di(dibenzofuran-4-yl)-9-N-(3,5-dimethylcyclohexa-1,5-dien-1-yl)-15-N-(3,5-dimethylphenyl)-12-thiapentacyclo[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?
The canonical SMILES for 9-N,15-N-di(dibenzofuran-4-yl)-9-N-(3,5-dimethylcyclohexa-1,5-dien-1-yl)-15-N-(3,5-dimethylphenyl)-12-thiapentacyclo[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 is CC1=CC(N(c2cc3sc4cc(N(c5cc(C)cc(C)c5)c5cccc6c5oc5ccccc56)c5ccccc5c4c3c3ccccc23)c2cccc3c2oc2ccccc23)=CC(C)C1.
What is the InChIKey of 9-N,15-N-di(dibenzofuran-4-yl)-9-N-(3,5-dimethylcyclohexa-1,5-dien-1-yl)-15-N-(3,5-dimethylphenyl)-12-thiapentacyclo[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?
The InChIKey is PBCMTHFCVQSXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H44N2O2S/c1-35-27-36(2)30-39(29-35)61(49-23-13-21-47-43-17-9-11-25-53(43)63-59(47)49)51-33-55-57(45-19-7-5-15-41(45)51)58-46-20-8-6-16-42(46)52(34-56(58)65-55)62(40-31-37(3)28-38(4)32-40)50-24-14-22-48-44-18-10-12-26-54(44)64-60(48)50/h5-27,29-34,37H,28H2,1-4H3.
What are the key properties of 9-N,15-N-di(dibenzofuran-4-yl)-9-N-(3,5-dimethylcyclohexa-1,5-dien-1-yl)-15-N-(3,5-dimethylphenyl)-12-thiapentacyclo[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?
9-N,15-N-di(dibenzofuran-4-yl)-9-N-(3,5-dimethylcyclohexa-1,5-dien-1-yl)-15-N-(3,5-dimethylphenyl)-12-thiapentacyclo[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 has a molecular weight of 857.09 g/mol, XLogP of 18.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-N,15-N-di(dibenzofuran-4-yl)-9-N-(3,5-dimethylcyclohexa-1,5-dien-1-yl)-15-N-(3,5-dimethylphenyl)-12-thiapentacyclo[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 is sourced from PubChem (CID 144658748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).