12-N-cyclohexa-1,3-dien-1-yl-18-N-cyclohexa-2,4-dien-1-yl-12-N,18-N-diphenylspiro[4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,16,18,20(25),21-decaene-15,9'-fluorene]-12,18-diamine

C61H46N2O2 — CID 156554685

IUPAC12-N-cyclohexa-1,3-dien-1-yl-18-N-cyclohexa-2,4-dien-1-yl-12-N,18-N-diphenylspiro[4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,16,18,20(25),21-decaene-15,9'-fluorene]-12,18-diamine
SMILESC1=CCCC(N(c2ccccc2)C2CC3=C(c4oc5ccccc5c42)c2c(cc(N(c4ccccc4)C4C=CC=CC4)c4c5c(oc24)CCC=C5)C32c3ccccc3-c3ccccc32)=C1
InChIInChI=1S/C61H46N2O2/c1-5-21-39(22-6-1)62(40-23-7-2-8-24-40)51-37-49-57(59-55(51)45-31-15-19-35-53(45)64-59)58-50(61(49)47-33-17-13-29-43(47)44-30-14-18-34-48(44)61)38-52(56-46-32-16-20-36-54(46)65-60(56)58)63(41-25-9-3-10-26-41)42-27-11-4-12-28-42/h1-11,13-18,20-23,25-27,29-34,36-37,40,52H,12,19,24,28,35,38H2
InChIKeyHDIKJEUSGFUCDQ-UHFFFAOYSA-N
MW839.05 g/mol
LogP15.48
Rot. Bonds6

About 12-N-cyclohexa-1,3-dien-1-yl-18-N-cyclohexa-2,4-dien-1-yl-12-N,18-N-diphenylspiro[4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,16,18,20(25),21-decaene-15,9'-fluorene]-12,18-diamine

12-N-cyclohexa-1,3-dien-1-yl-18-N-cyclohexa-2,4-dien-1-yl-12-N,18-N-diphenylspiro[4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,16,18,20(25),21-decaene-15,9'-fluorene]-12,18-diamine (PubChem CID 156554685) has the molecular formula C61H46N2O2 and a molecular weight of 839.05 g/mol. Its IUPAC name is 12-N-cyclohexa-1,3-dien-1-yl-18-N-cyclohexa-2,4-dien-1-yl-12-N,18-N-diphenylspiro[4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,16,18,20(25),21-decaene-15,9'-fluorene]-12,18-diamine.

Molecular Properties

Compound Name12-N-cyclohexa-1,3-dien-1-yl-18-N-cyclohexa-2,4-dien-1-yl-12-N,18-N-diphenylspiro[4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,16,18,20(25),21-decaene-15,9'-fluorene]-12,18-diamine
PubChem CID156554685
Molecular FormulaC61H46N2O2
Molecular Weight839.05 g/mol
Exact Mass838.36
IUPAC Name12-N-cyclohexa-1,3-dien-1-yl-18-N-cyclohexa-2,4-dien-1-yl-12-N,18-N-diphenylspiro[4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,16,18,20(25),21-decaene-15,9'-fluorene]-12,18-diamine
SMILESC1=CCCC(N(c2ccccc2)C2CC3=C(c4oc5ccccc5c42)c2c(cc(N(c4ccccc4)C4C=CC=CC4)c4c5c(oc24)CCC=C5)C32c3ccccc3-c3ccccc32)=C1
InChIInChI=1S/C61H46N2O2/c1-5-21-39(22-6-1)62(40-23-7-2-8-24-40)51-37-49-57(59-55(51)45-31-15-19-35-53(45)64-59)58-50(61(49)47-33-17-13-29-43(47)44-30-14-18-34-48(44)61)38-52(56-46-32-16-20-36-54(46)65-60(56)58)63(41-25-9-3-10-26-41)42-27-11-4-12-28-42/h1-11,13-18,20-23,25-27,29-34,36-37,40,52H,12,19,24,28,35,38H2
InChIKeyHDIKJEUSGFUCDQ-UHFFFAOYSA-N
XLogP15.48
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.05
LogP ≤ 515.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 12-N-cyclohexa-1,3-dien-1-yl-18-N-cyclohexa-2,4-dien-1-yl-12-N,18-N-diphenylspiro[4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,16,18,20(25),21-decaene-15,9'-fluorene]-12,18-diamine with MolForge

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Related Compounds

12-N-cyclohexa-1,3-dien-1-yl-18-N,15,15-triphenyl-12-N,18-N-bis(6-phenyldibenzofuran-4-yl)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2(14),3(11),4,6,8,16,18,20,22,24-undecaene-12,18-diamine
CID 156554724
1-N-cyclohexa-1,3-dien-1-yl-6-N-cyclohexa-2,4-dien-1-yl-1-N,6-N-diphenyl-4,5-dihydropyrene-1,6-diamine
CID 89097008
1-N-cyclohexa-2,4-dien-1-yl-1-N,3-N,7-N,7-N-tetraphenyl-3-N-spiro[fluorene-9,9'-thioxanthene]-4-yldibenzofuran-1,3,7-triamine
CID 155484219
N-cyclohexa-2,4-dien-1-yl-N-phenyl-4-[10-[4-(N-phenylanilino)phenyl]-3,4-dihydroanthracen-9-yl]aniline
CID 71012747
CID 89104631
CID 89104631
2-N,7-N-di(cyclohexa-1,3-dien-1-yl)-7-N-cyclohexa-2,4-dien-1-yl-2-N,2-N',2-N',7-N',7-N'-pentakis-phenyl-9,9'-spirobi[3,4,5,6-tetrahydrofluorene]-2,2',7,7'-tetramine
CID 168834129
8-cyclohexa-1,3-dien-1-yl-5-N-cyclohexa-1,5-dien-1-yl-5-N,18-N,8-tri(cyclohexa-2,4-dien-1-yl)-18-N,21,21-triphenylhexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine
CID 89104627
N-cyclohexa-2,4-dien-1-yl-N-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),18(23),19-decaene]-20'-yldibenzofuran-1-amine
CID 163724663
(15S)-9-N,15-N-bis(6-methyl-3-pyridinyl)-12,12-diphenyl-9-N,15-N-bis(4-phenylphenyl)-23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,16(24),17,19,21-decaene-9,15-diamine
CID 170288014
4-N-cyclohexa-2,4-dien-1-yl-1-N,4-N-diphenyl-1-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzothiophene-1,4-diamine
CID 166958569
3-[(1Z)-buta-1,3-dienyl]-N-[4-(9-cyclohexa-1,3-dien-1-yl-1,2-dihydrofluoren-9-yl)cyclohexa-2,4-dien-1-yl]-N-(4-dibenzofuran-4-ylphenyl)-4-methylnaphthalen-2-amine
CID 138488855
N-(4-cyclohexa-1,5-dien-1-ylphenyl)-5-phenyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)-8-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-10-amine
CID 167253427

Frequently Asked Questions

What is the IUPAC name of 12-N-cyclohexa-1,3-dien-1-yl-18-N-cyclohexa-2,4-dien-1-yl-12-N,18-N-diphenylspiro[4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,16,18,20(25),21-decaene-15,9'-fluorene]-12,18-diamine?
The IUPAC name of 12-N-cyclohexa-1,3-dien-1-yl-18-N-cyclohexa-2,4-dien-1-yl-12-N,18-N-diphenylspiro[4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,16,18,20(25),21-decaene-15,9'-fluorene]-12,18-diamine (CID 156554685) is 12-N-cyclohexa-1,3-dien-1-yl-18-N-cyclohexa-2,4-dien-1-yl-12-N,18-N-diphenylspiro[4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,16,18,20(25),21-decaene-15,9'-fluorene]-12,18-diamine.
What is the SMILES notation for 12-N-cyclohexa-1,3-dien-1-yl-18-N-cyclohexa-2,4-dien-1-yl-12-N,18-N-diphenylspiro[4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,16,18,20(25),21-decaene-15,9'-fluorene]-12,18-diamine?
The canonical SMILES for 12-N-cyclohexa-1,3-dien-1-yl-18-N-cyclohexa-2,4-dien-1-yl-12-N,18-N-diphenylspiro[4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,16,18,20(25),21-decaene-15,9'-fluorene]-12,18-diamine is C1=CCCC(N(c2ccccc2)C2CC3=C(c4oc5ccccc5c42)c2c(cc(N(c4ccccc4)C4C=CC=CC4)c4c5c(oc24)CCC=C5)C32c3ccccc3-c3ccccc32)=C1.
What is the InChIKey of 12-N-cyclohexa-1,3-dien-1-yl-18-N-cyclohexa-2,4-dien-1-yl-12-N,18-N-diphenylspiro[4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,16,18,20(25),21-decaene-15,9'-fluorene]-12,18-diamine?
The InChIKey is HDIKJEUSGFUCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H46N2O2/c1-5-21-39(22-6-1)62(40-23-7-2-8-24-40)51-37-49-57(59-55(51)45-31-15-19-35-53(45)64-59)58-50(61(49)47-33-17-13-29-43(47)44-30-14-18-34-48(44)61)38-52(56-46-32-16-20-36-54(46)65-60(56)58)63(41-25-9-3-10-26-41)42-27-11-4-12-28-42/h1-11,13-18,20-23,25-27,29-34,36-37,40,52H,12,19,24,28,35,38H2.
What are the key properties of 12-N-cyclohexa-1,3-dien-1-yl-18-N-cyclohexa-2,4-dien-1-yl-12-N,18-N-diphenylspiro[4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,16,18,20(25),21-decaene-15,9'-fluorene]-12,18-diamine?
12-N-cyclohexa-1,3-dien-1-yl-18-N-cyclohexa-2,4-dien-1-yl-12-N,18-N-diphenylspiro[4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,16,18,20(25),21-decaene-15,9'-fluorene]-12,18-diamine has a molecular weight of 839.05 g/mol, XLogP of 15.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-N-cyclohexa-1,3-dien-1-yl-18-N-cyclohexa-2,4-dien-1-yl-12-N,18-N-diphenylspiro[4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,16,18,20(25),21-decaene-15,9'-fluorene]-12,18-diamine is sourced from PubChem (CID 156554685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).