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

C60H42N2O2S — CID 90263808

IUPAC9-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
SMILESCc1ccc(C)c(N(c2cc3sc4cc(N(c5cc(C)ccc5C)c5cccc6c5oc5ccccc56)c5ccccc5c4c3c3ccccc23)c2cccc3c2oc2ccccc23)c1
InChIInChI=1S/C60H42N2O2S/c1-35-27-29-37(3)49(31-35)61(47-23-13-21-45-41-17-9-11-25-53(41)63-59(45)47)51-33-55-57(43-19-7-5-15-39(43)51)58-44-20-8-6-16-40(44)52(34-56(58)65-55)62(50-32-36(2)28-30-38(50)4)48-24-14-22-46-42-18-10-12-26-54(42)64-60(46)48/h5-34H,1-4H3
InChIKeyIWRVUPOZFZTJJL-UHFFFAOYSA-N
MW855.08 g/mol
LogP18.33
Rot. Bonds6

About 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

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 (PubChem CID 90263808) has the molecular formula C60H42N2O2S and a molecular weight of 855.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-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
PubChem CID90263808
Molecular FormulaC60H42N2O2S
Molecular Weight855.08 g/mol
Exact Mass854.30
IUPAC Name9-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
SMILESCc1ccc(C)c(N(c2cc3sc4cc(N(c5cc(C)ccc5C)c5cccc6c5oc5ccccc56)c5ccccc5c4c3c3ccccc23)c2cccc3c2oc2ccccc23)c1
InChIInChI=1S/C60H42N2O2S/c1-35-27-29-37(3)49(31-35)61(47-23-13-21-45-41-17-9-11-25-53(41)63-59(45)47)51-33-55-57(43-19-7-5-15-39(43)51)58-44-20-8-6-16-40(44)52(34-56(58)65-55)62(50-32-36(2)28-30-38(50)4)48-24-14-22-46-42-18-10-12-26-54(42)64-60(46)48/h5-34H,1-4H3
InChIKeyIWRVUPOZFZTJJL-UHFFFAOYSA-N
XLogP18.33
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.08
LogP ≤ 518.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
3,8-dicyclopentyl-1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2,5-dimethylphenyl)pyrene-1,6-diamine
CID 121274506
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
7-cyclohexyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2,5-dimethylphenyl)pyrene-1,3-diamine
CID 122578950
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
9-N,15-N-bis(2-methylphenyl)-9-N,15-N-bis(4-methylphenyl)-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 90263794
1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-methylnaphthalen-1-yl)-3,8-diphenylpyrene-1,6-diamine
CID 159400062
1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2,4-dimethylphenyl)-7-methylpyrene-1,3-diamine
CID 122578846
9-N,23-N-di(dibenzofuran-4-yl)-9-N,23-N-diphenyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine;9-N,9-N,23-N,23-N-tetrakis(2,5-dimethylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine;9-N,9-N,23-N,23-N-tetrakis(2-methylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine
CID 159152410
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
4-N,20-N-bis(2,5-dimethylphenyl)-4-N,20-N-bis(6-phenyldibenzofuran-4-yl)-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
CID 90263154
4-N,20-N-di(dibenzofuran-4-yl)-4-N,20-N-bis(2-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,20-N-di(dibenzofuran-4-yl)-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,20-N-di(dibenzofuran-4-yl)-4-N,20-N-bis(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,20-N-di(dibenzofuran-4-yl)-4-N,20-N-bis(4-phenylphenyl)-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,20-N-di(dibenzofuran-4-yl)-4-N,20-N-diphenyl-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
CID 159039636

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C)c(N(c2cc3sc4cc(N(c5cc(C)ccc5C)c5cccc6c5oc5ccccc56)c5ccccc5c4c3c3ccccc23)c2cccc3c2oc2ccccc23)c1.
What is the InChIKey of 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?
The InChIKey is IWRVUPOZFZTJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H42N2O2S/c1-35-27-29-37(3)49(31-35)61(47-23-13-21-45-41-17-9-11-25-53(41)63-59(45)47)51-33-55-57(43-19-7-5-15-39(43)51)58-44-20-8-6-16-40(44)52(34-56(58)65-55)62(50-32-36(2)28-30-38(50)4)48-24-14-22-46-42-18-10-12-26-54(42)64-60(46)48/h5-34H,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 855.08 g/mol, XLogP of 18.33, 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,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 is sourced from PubChem (CID 90263808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).